(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid

C20H25FN2O4 — CID 120978850

IUPAC(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1F
InChIInChI=1S/C20H25FN2O4/c1-11(2)7-18(24)22-17-6-5-13(8-16(17)21)19(25)23-9-14(12-3-4-12)15(10-23)20(26)27/h5-6,8,11-12,14-15H,3-4,7,9-10H2,1-2H3,(H,22,24)(H,26,27)/t14-,15+/m1/s1
InChIKeyFEHHAFYBEPVNGQ-CABCVRRESA-N
MW376.43 g/mol
LogP2.99
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978850) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120978850
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1F
InChIInChI=1S/C20H25FN2O4/c1-11(2)7-18(24)22-17-6-5-13(8-16(17)21)19(25)23-9-14(12-3-4-12)15(10-23)20(26)27/h5-6,8,11-12,14-15H,3-4,7,9-10H2,1-2H3,(H,22,24)(H,26,27)/t14-,15+/m1/s1
InChIKeyFEHHAFYBEPVNGQ-CABCVRRESA-N
XLogP2.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
N-[2-fluoro-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 119488057
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 119483613
2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517829
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120980019
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 97079437

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid (CID 120978850) is (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid is CC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1F.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FEHHAFYBEPVNGQ-CABCVRRESA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-11(2)7-18(24)22-17-6-5-13(8-16(17)21)19(25)23-9-14(12-3-4-12)15(10-23)20(26)27/h5-6,8,11-12,14-15H,3-4,7,9-10H2,1-2H3,(H,22,24)(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).