(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid

C19H24F2N2O3 — CID 68918141

IUPAC(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(F)(F)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C19H24F2N2O3/c1-19(20,21)16-8-3-2-7-15(16)17(24)23(11-13-5-4-6-13)14-9-10-22(12-14)18(25)26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyIIJBVFGZRMOOST-AWEZNQCLSA-N
MW366.41 g/mol
LogP3.79
Rot. Bonds5

About (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 68918141) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID68918141
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(F)(F)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C19H24F2N2O3/c1-19(20,21)16-8-3-2-7-15(16)17(24)23(11-13-5-4-6-13)14-9-10-22(12-14)18(25)26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyIIJBVFGZRMOOST-AWEZNQCLSA-N
XLogP3.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 68916441
N-(cyclobutylmethyl)-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 79886002
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
3-[cyclopentyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 68915779
3-[cyclopropylmethyl(methyl)amino]pyrrolidine-1-carboxylic acid
CID 174821287
(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid
CID 68985482
N-cycloheptyl-N-methyl-2-(trifluoromethyl)benzamide
CID 55469731
2-[cyclopentylmethyl(methyl)amino]benzoic acid
CID 63632821
4-[[cyclohexyl(methyl)amino]methyl]piperidine-1-carboxylic acid
CID 22047732
2-[cyclobutylmethyl(ethyl)carbamoyl]benzoic acid
CID 107397528
2-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 61446190
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid (CID 68918141) is (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid is CC(F)(F)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is IIJBVFGZRMOOST-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24F2N2O3/c1-19(20,21)16-8-3-2-7-15(16)17(24)23(11-13-5-4-6-13)14-9-10-22(12-14)18(25)26/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68918141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).