4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid

C18H26N2O4 — CID 122022016

IUPAC4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c21-14-18(12-15-6-2-1-3-7-15)9-5-11-20(13-18)17(24)19-10-4-8-16(22)23/h1-3,6-7,21H,4-5,8-14H2,(H,19,24)(H,22,23)
InChIKeyILZSJLSKNKMUOH-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.88
Rot. Bonds7

About 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid

4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022016) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122022016
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c21-14-18(12-15-6-2-1-3-7-15)9-5-11-20(13-18)17(24)19-10-4-8-16(22)23/h1-3,6-7,21H,4-5,8-14H2,(H,19,24)(H,22,23)
InChIKeyILZSJLSKNKMUOH-UHFFFAOYSA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
3-benzyl-N-(2,5-dimethylpyrazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139004459
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 63219024
4-[[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028070
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122022389
N-[(1-benzylcyclopentyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110013386
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780

Frequently Asked Questions

What is the IUPAC name of 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 122022016) is 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC(CO)(Cc2ccccc2)C1.
What is the InChIKey of 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is ILZSJLSKNKMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-14-18(12-15-6-2-1-3-7-15)9-5-11-20(13-18)17(24)19-10-4-8-16(22)23/h1-3,6-7,21H,4-5,8-14H2,(H,19,24)(H,22,23).
What are the key properties of 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid?
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).