(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C16H18ClNO3S — CID 120979605

IUPAC(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CSc2ccccc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C16H18ClNO3S/c17-13-3-1-2-4-14(13)22-9-15(19)18-7-11(10-5-6-10)12(8-18)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)/t11-,12+/m1/s1
InChIKeyKPPXNHLGIXWLBT-NEPJUHHUSA-N
MW339.84 g/mol
LogP3.00
Rot. Bonds5

About (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979605) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979605
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CSc2ccccc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C16H18ClNO3S/c17-13-3-1-2-4-14(13)22-9-15(19)18-7-11(10-5-6-10)12(8-18)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)/t11-,12+/m1/s1
InChIKeyKPPXNHLGIXWLBT-NEPJUHHUSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 120657138
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978191
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 120978490
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 120978830
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979605) is (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CSc2ccccc2Cl)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is KPPXNHLGIXWLBT-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c17-13-3-1-2-4-14(13)22-9-15(19)18-7-11(10-5-6-10)12(8-18)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 339.84 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).