1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid

C15H18FNO3 — CID 58290314

IUPAC1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C15H18FNO3/c1-9(2)10-6-11(8-12(16)7-10)14(18)17-5-3-4-13(17)15(19)20/h6-9,13H,3-5H2,1-2H3,(H,19,20)
InChIKeySRBNOTPCUNTCBC-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.64
Rot. Bonds3

About 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid

1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 58290314) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID58290314
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C15H18FNO3/c1-9(2)10-6-11(8-12(16)7-10)14(18)17-5-3-4-13(17)15(19)20/h6-9,13H,3-5H2,1-2H3,(H,19,20)
InChIKeySRBNOTPCUNTCBC-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylate
CID 58290712
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 123366521
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid (CID 58290314) is 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid is CC(C)c1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SRBNOTPCUNTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9(2)10-6-11(8-12(16)7-10)14(18)17-5-3-4-13(17)15(19)20/h6-9,13H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58290314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).