tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride

C85H116ClN7O12 — CID 159445850

IUPACtert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(CCC=O)(c2ccccc2)CC1.COC(=O)CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.[C-]#[N+]C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccccc2)CCNCC1
InChIInChI=1S/C20H29NO4.C19H27NO3.C17H22N2O2.C17H23NO3.C12H14N2.ClH/c1-19(2,3)25-18(23)21-14-12-20(13-15-21,11-10-17(22)24-4)16-8-6-5-7-9-16;1-18(2,3)23-17(22)20-13-11-19(12-14-20,10-7-15-21)16-8-5-4-6-9-16;1-16(2,3)21-15(20)19-12-10-17(18-4,11-13-19)14-8-6-5-7-9-14;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14;1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11;/h5-9H,10-15H2,1-4H3;4-6,8-9,15H,7,10-14H2,1-3H3;5-9H,10-13H2,1-3H3;4-8,13H,9-12H2,1-3H3;2-6,14H,7-10H2;1H
InChIKeyCYVDIBRFOOKJDI-UHFFFAOYSA-N
MW1463.35 g/mol
LogP17.44
Rot. Bonds12

About tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride

tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride (PubChem CID 159445850) has the molecular formula C85H116ClN7O12 and a molecular weight of 1463.35 g/mol. Its IUPAC name is tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride
PubChem CID159445850
Molecular FormulaC85H116ClN7O12
Molecular Weight1463.35 g/mol
Exact Mass1461.84
IUPAC Nametert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(CCC=O)(c2ccccc2)CC1.COC(=O)CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.[C-]#[N+]C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccccc2)CCNCC1
InChIInChI=1S/C20H29NO4.C19H27NO3.C17H22N2O2.C17H23NO3.C12H14N2.ClH/c1-19(2,3)25-18(23)21-14-12-20(13-15-21,11-10-17(22)24-4)16-8-6-5-7-9-16;1-18(2,3)23-17(22)20-13-11-19(12-14-20,10-7-15-21)16-8-5-4-6-9-16;1-16(2,3)21-15(20)19-12-10-17(18-4,11-13-19)14-8-6-5-7-9-14;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14;1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11;/h5-9H,10-15H2,1-4H3;4-6,8-9,15H,7,10-14H2,1-3H3;5-9H,10-13H2,1-3H3;4-8,13H,9-12H2,1-3H3;2-6,14H,7-10H2;1H
InChIKeyCYVDIBRFOOKJDI-UHFFFAOYSA-N
XLogP17.44
TPSA199.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.35
LogP ≤ 517.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride?
The IUPAC name of tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride (CID 159445850) is tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride is CC(C)(C)OC(=O)N1CCC(C=O)(c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(CCC=O)(c2ccccc2)CC1.COC(=O)CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.[C-]#[N+]C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccccc2)CCNCC1.
What is the InChIKey of tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride?
The InChIKey is CYVDIBRFOOKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C19H27NO3.C17H22N2O2.C17H23NO3.C12H14N2.ClH/c1-19(2,3)25-18(23)21-14-12-20(13-15-21,11-10-17(22)24-4)16-8-6-5-7-9-16;1-18(2,3)23-17(22)20-13-11-19(12-14-20,10-7-15-21)16-8-5-4-6-9-16;1-16(2,3)21-15(20)19-12-10-17(18-4,11-13-19)14-8-6-5-7-9-14;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14;1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11;/h5-9H,10-15H2,1-4H3;4-6,8-9,15H,7,10-14H2,1-3H3;5-9H,10-13H2,1-3H3;4-8,13H,9-12H2,1-3H3;2-6,14H,7-10H2;1H.
What are the key properties of tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride?
tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride has a molecular weight of 1463.35 g/mol, XLogP of 17.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride is sourced from PubChem (CID 159445850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).