4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C15H19NO3S — CID 130476198

IUPAC4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C15H19NO3S/c1-20-13-7-3-2-5-11(13)12-6-4-10-16(12)14(17)8-9-15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyLEIMDKQZPQJCQR-GFCCVEGCSA-N
MW293.39 g/mol
LogP2.94
Rot. Bonds5

About 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 130476198) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID130476198
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C15H19NO3S/c1-20-13-7-3-2-5-11(13)12-6-4-10-16(12)14(17)8-9-15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyLEIMDKQZPQJCQR-GFCCVEGCSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 130476257
tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 130476222
N-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 140812342
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 131974849
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55888780
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 130476198) is 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CSc1ccccc1[C@H]1CCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is LEIMDKQZPQJCQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-13-7-3-2-5-11(13)12-6-4-10-16(12)14(17)8-9-15(18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 130476198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).