1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate

C28H40N2O6 — CID 158643685

IUPAC1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
SMILESC.COC(=O)C1(O)CCCN(Cc2ccccc2)C1.O=C(O)C1(O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO3.C13H17NO3.CH4/c1-18-13(16)14(17)8-5-9-15(11-14)10-12-6-3-2-4-7-12;15-12(16)13(17)7-4-8-14(10-13)9-11-5-2-1-3-6-11;/h2-4,6-7,17H,5,8-11H2,1H3;1-3,5-6,17H,4,7-10H2,(H,15,16);1H4
InChIKeyIARVOJMVUDHWBI-UHFFFAOYSA-N
MW500.64 g/mol
LogP2.92
Rot. Bonds6

About 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate

1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate (PubChem CID 158643685) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate.

Molecular Properties

Compound Name1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
PubChem CID158643685
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
SMILESC.COC(=O)C1(O)CCCN(Cc2ccccc2)C1.O=C(O)C1(O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO3.C13H17NO3.CH4/c1-18-13(16)14(17)8-5-9-15(11-14)10-12-6-3-2-4-7-12;15-12(16)13(17)7-4-8-14(10-13)9-11-5-2-1-3-6-11;/h2-4,6-7,17H,5,8-11H2,1H3;1-3,5-6,17H,4,7-10H2,(H,15,16);1H4
InChIKeyIARVOJMVUDHWBI-UHFFFAOYSA-N
XLogP2.92
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
1-benzyl-N-[3-[benzyl(methyl)amino]propyl]-3-hydroxypiperidine-3-carboxamide
CID 166233367
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
3-hydroxy-1-[[3-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 128982995
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
CID 79369064

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate?
The IUPAC name of 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate (CID 158643685) is 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate.
What is the SMILES notation for 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate?
The canonical SMILES for 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate is C.COC(=O)C1(O)CCCN(Cc2ccccc2)C1.O=C(O)C1(O)CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate?
The InChIKey is IARVOJMVUDHWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C13H17NO3.CH4/c1-18-13(16)14(17)8-5-9-15(11-14)10-12-6-3-2-4-7-12;15-12(16)13(17)7-4-8-14(10-13)9-11-5-2-1-3-6-11;/h2-4,6-7,17H,5,8-11H2,1H3;1-3,5-6,17H,4,7-10H2,(H,15,16);1H4.
What are the key properties of 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate?
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 158643685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).