2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate

C20H35N3O2 — CID 138500935

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
SMILESCN1CCC(C(C)(C)C(=O)OC(C)(C)N2CCC(CC#N)CC2)CC1
InChIInChI=1S/C20H35N3O2/c1-19(2,17-9-12-22(5)13-10-17)18(24)25-20(3,4)23-14-7-16(6-11-21)8-15-23/h16-17H,6-10,12-15H2,1-5H3
InChIKeyTUPCPKCILXMYDB-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate

2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate (PubChem CID 138500935) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
PubChem CID138500935
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
SMILESCN1CCC(C(C)(C)C(=O)OC(C)(C)N2CCC(CC#N)CC2)CC1
InChIInChI=1S/C20H35N3O2/c1-19(2,17-9-12-22(5)13-10-17)18(24)25-20(3,4)23-14-7-16(6-11-21)8-15-23/h16-17H,6-10,12-15H2,1-5H3
InChIKeyTUPCPKCILXMYDB-UHFFFAOYSA-N
XLogP3.26
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate with MolForge

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Related Compounds

methyl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
CID 116963121
N-[4-(cyanomethyl)cyclohexyl]-2-(1-methylpyrrolidin-3-yl)acetamide
CID 116817146
2-cyano-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]acetamide
CID 115173463
2-(1-aminooxypiperidin-4-yl)acetonitrile
CID 166010695
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate
CID 117265600
2-(1-tritylpiperidin-4-yl)acetonitrile
CID 15480814
2-amino-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;dihydrochloride
CID 119866874
2-[1-(2,2-difluoropropyl)piperidin-4-yl]acetonitrile
CID 84670665
1-cyano-N-[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]formamide
CID 115172849
tert-butyl N-[(1-methylpiperidin-4-yl)methylamino]carbamate
CID 107237353
2-(4-amino-1-methylpiperidin-3-yl)acetonitrile
CID 105429954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate (CID 138500935) is 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate is CN1CCC(C(C)(C)C(=O)OC(C)(C)N2CCC(CC#N)CC2)CC1.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate?
The InChIKey is TUPCPKCILXMYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-19(2,17-9-12-22(5)13-10-17)18(24)25-20(3,4)23-14-7-16(6-11-21)8-15-23/h16-17H,6-10,12-15H2,1-5H3.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate?
2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate has a molecular weight of 349.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]propan-2-yl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate is sourced from PubChem (CID 138500935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).