4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid

C17H22F2N2O3 — CID 122021856

IUPAC4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H22F2N2O3/c18-14-4-1-3-13(16(14)19)11-12-6-9-21(10-7-12)17(24)20-8-2-5-15(22)23/h1,3-4,12H,2,5-11H2,(H,20,24)(H,22,23)
InChIKeyCMAASJPCLPRWLF-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.79
Rot. Bonds6

About 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid

4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021856) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122021856
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H22F2N2O3/c18-14-4-1-3-13(16(14)19)11-12-6-9-21(10-7-12)17(24)20-8-2-5-15(22)23/h1,3-4,12H,2,5-11H2,(H,20,24)(H,22,23)
InChIKeyCMAASJPCLPRWLF-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.79
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-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021549
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110895026
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
3-[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]-1H-pyrazole-5-carboxylic acid
CID 166299782
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid (CID 122021856) is 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCC(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is CMAASJPCLPRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c18-14-4-1-3-13(16(14)19)11-12-6-9-21(10-7-12)17(24)20-8-2-5-15(22)23/h1,3-4,12H,2,5-11H2,(H,20,24)(H,22,23).
What are the key properties of 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid?
4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 340.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).