3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid

C16H22N2O4 — CID 122018216

IUPAC3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC(CO)(c2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c19-12-16(13-5-2-1-3-6-13)8-4-10-18(11-16)15(22)17-9-7-14(20)21/h1-3,5-6,19H,4,7-12H2,(H,17,22)(H,20,21)
InChIKeyFQAGXFJBWFCMST-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.20
Rot. Bonds5

About 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid

3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018216) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018216
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC(CO)(c2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c19-12-16(13-5-2-1-3-6-13)8-4-10-18(11-16)15(22)17-9-7-14(20)21/h1-3,5-6,19H,4,7-12H2,(H,17,22)(H,20,21)
InChIKeyFQAGXFJBWFCMST-UHFFFAOYSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
CID 126446437
3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018227
3-(3-amino-3-oxopropyl)-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 46882951
2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 167915033
3-(hydroxymethyl)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboxamide
CID 110895517
N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
CID 78886565
3-(1-phenylcyclobutyl)propanoic acid
CID 91807231
3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
CID 122018412
3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
CID 122018821
3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018019
[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]-(6-methoxypyrimidin-4-yl)methanone
CID 138023342

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid (CID 122018216) is 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCCC(CO)(c2ccccc2)C1.
What is the InChIKey of 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is FQAGXFJBWFCMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-12-16(13-5-2-1-3-6-13)8-4-10-18(11-16)15(22)17-9-7-14(20)21/h1-3,5-6,19H,4,7-12H2,(H,17,22)(H,20,21).
What are the key properties of 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid?
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).