4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid

C16H21FN2O3 — CID 122021427

IUPAC4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c17-13-5-1-4-12(10-13)11-14-6-3-9-19(14)16(22)18-8-2-7-15(20)21/h1,4-5,10,14H,2-3,6-9,11H2,(H,18,22)(H,20,21)
InChIKeyIQJYQIOGKMDKFN-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.41
Rot. Bonds6

About 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021427) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122021427
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c17-13-5-1-4-12(10-13)11-14-6-3-9-19(14)16(22)18-8-2-7-15(20)21/h1,4-5,10,14H,2-3,6-9,11H2,(H,18,22)(H,20,21)
InChIKeyIQJYQIOGKMDKFN-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.41
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

3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
2-[1-[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371368
4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021549
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
2-[ethyl-[3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026790
2-[(3-fluorophenyl)methyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 126767498
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
4-[[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021378
3-[[2-(3-phenylpropyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018496
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509
(2S)-1-N-[3-(3-fluorophenyl)propyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97241968
(2S)-2-[(3-fluorophenyl)methyl]-N-(3-methyl-2-pyridinyl)pyrrolidine-1-carboxamide
CID 94806056

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122021427) is 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is IQJYQIOGKMDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-13-5-1-4-12(10-13)11-14-6-3-9-19(14)16(22)18-8-2-7-15(20)21/h1,4-5,10,14H,2-3,6-9,11H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 308.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).