4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid

C17H23FN2O3 — CID 122021549

IUPAC4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c18-15-4-1-3-14(12-15)11-13-6-9-20(10-7-13)17(23)19-8-2-5-16(21)22/h1,3-4,12-13H,2,5-11H2,(H,19,23)(H,21,22)
InChIKeyHQRNODJDEMVMPG-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.65
Rot. Bonds6

About 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid

4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021549) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122021549
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c18-15-4-1-3-14(12-15)11-13-6-9-20(10-7-13)17(23)19-8-2-5-16(21)22/h1,3-4,12-13H,2,5-11H2,(H,19,23)(H,21,22)
InChIKeyHQRNODJDEMVMPG-UHFFFAOYSA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427
4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021856
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026887
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
(3S)-N-[3-(3-fluorophenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124851079

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid (CID 122021549) is 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is HQRNODJDEMVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c18-15-4-1-3-14(12-15)11-13-6-9-20(10-7-13)17(23)19-8-2-5-16(21)22/h1,3-4,12-13H,2,5-11H2,(H,19,23)(H,21,22).
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 322.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).