(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

C15H18FNO3 — CID 124682167

IUPAC(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,11-5-3-4-6-12(11)16)14(20)17-8-7-10(9-17)13(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyZEIFNVMCGYCAMD-JTQLQIEISA-N
MW279.31 g/mol
LogP2.04
Rot. Bonds3

About (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124682167) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124682167
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,11-5-3-4-6-12(11)16)14(20)17-8-7-10(9-17)13(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyZEIFNVMCGYCAMD-JTQLQIEISA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide;hydrochloride
CID 119480744
1-(2-amino-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63031396
(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 124682168
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
N-[1-[2-(2-fluorophenyl)-2-methylpropanoyl]piperidin-3-yl]-2-methylpropanamide
CID 136580259
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
CID 125134449
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
4-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119230227
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
1-acetyl-N-[2-(2-fluorophenyl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 110246572
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[2-(2-methoxyphenyl)-2-methylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119780

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (CID 124682167) is (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is CC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1ccccc1F.
What is the InChIKey of (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZEIFNVMCGYCAMD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2,11-5-3-4-6-12(11)16)14(20)17-8-7-10(9-17)13(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124682167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).