benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

C88H139N13O15 — CID 164981370

IUPACbenzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CN(C(=O)OC2CCOCC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCCN(C)C)CCC1C#N.CC(C)C1CN(C(=O)OCc2ccccc2)CCC1C#N.CCCCOC(=O)N1CCC(C#N)C(C(C)C)C1.CCOC(=O)COC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C17H22N2O2.C15H24N2O3.C14H25N3O2.C14H22N2O4.C14H22N2O2.C14H24N2O2/c1-13(2)16-11-19(9-8-15(16)10-18)17(20)21-12-14-6-4-3-5-7-14;1-11(2)14-10-17(6-3-12(14)9-16)15(18)20-13-4-7-19-8-5-13;1-11(2)13-10-17(6-5-12(13)9-15)14(18)19-8-7-16(3)4;1-4-19-13(17)9-20-14(18)16-6-5-11(7-15)12(8-16)10(2)3;1-10(2)13-8-16(6-5-12(13)7-15)14(17)18-9-11-3-4-11;1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h3-7,13,15-16H,8-9,11-12H2,1-2H3;11-14H,3-8,10H2,1-2H3;11-13H,5-8,10H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,3-6,8-9H2,1-2H3;11-13H,4-8,10H2,1-3H3
InChIKeyFNPICCPKQGFAFR-UHFFFAOYSA-N
MW1619.16 g/mol
LogP15.16
Rot. Bonds20

About benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (PubChem CID 164981370) has the molecular formula C88H139N13O15 and a molecular weight of 1619.16 g/mol. Its IUPAC name is benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
PubChem CID164981370
Molecular FormulaC88H139N13O15
Molecular Weight1619.16 g/mol
Exact Mass1618.05
IUPAC Namebenzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CN(C(=O)OC2CCOCC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCCN(C)C)CCC1C#N.CC(C)C1CN(C(=O)OCc2ccccc2)CCC1C#N.CCCCOC(=O)N1CCC(C#N)C(C(C)C)C1.CCOC(=O)COC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C17H22N2O2.C15H24N2O3.C14H25N3O2.C14H22N2O4.C14H22N2O2.C14H24N2O2/c1-13(2)16-11-19(9-8-15(16)10-18)17(20)21-12-14-6-4-3-5-7-14;1-11(2)14-10-17(6-3-12(14)9-16)15(18)20-13-4-7-19-8-5-13;1-11(2)13-10-17(6-5-12(13)9-15)14(18)19-8-7-16(3)4;1-4-19-13(17)9-20-14(18)16-6-5-11(7-15)12(8-16)10(2)3;1-10(2)13-8-16(6-5-12(13)7-15)14(17)18-9-11-3-4-11;1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h3-7,13,15-16H,8-9,11-12H2,1-2H3;11-14H,3-8,10H2,1-2H3;11-13H,5-8,10H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,3-6,8-9H2,1-2H3;11-13H,4-8,10H2,1-3H3
InChIKeyFNPICCPKQGFAFR-UHFFFAOYSA-N
XLogP15.16
TPSA358.75 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.16
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
CID 167115825
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (CID 164981370) is benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is CC(C)C1CN(C(=O)OC2CCOCC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCCN(C)C)CCC1C#N.CC(C)C1CN(C(=O)OCc2ccccc2)CCC1C#N.CCCCOC(=O)N1CCC(C#N)C(C(C)C)C1.CCOC(=O)COC(=O)N1CCC(C#N)C(C(C)C)C1.
What is the InChIKey of benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is FNPICCPKQGFAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C15H24N2O3.C14H25N3O2.C14H22N2O4.C14H22N2O2.C14H24N2O2/c1-13(2)16-11-19(9-8-15(16)10-18)17(20)21-12-14-6-4-3-5-7-14;1-11(2)14-10-17(6-3-12(14)9-16)15(18)20-13-4-7-19-8-5-13;1-11(2)13-10-17(6-5-12(13)9-15)14(18)19-8-7-16(3)4;1-4-19-13(17)9-20-14(18)16-6-5-11(7-15)12(8-16)10(2)3;1-10(2)13-8-16(6-5-12(13)7-15)14(17)18-9-11-3-4-11;1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h3-7,13,15-16H,8-9,11-12H2,1-2H3;11-14H,3-8,10H2,1-2H3;11-13H,5-8,10H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,3-6,8-9H2,1-2H3;11-13H,4-8,10H2,1-3H3.
What are the key properties of benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 1619.16 g/mol, XLogP of 15.16, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 164981370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).