(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid

C15H19NO5S — CID 125149577

IUPAC(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO5S/c1-22(20,21)13(9-11-5-3-2-4-6-11)14(17)16-8-7-12(10-16)15(18)19/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyYMCLLBHBAQTJCR-QWHCGFSZSA-N
MW325.39 g/mol
LogP0.58
Rot. Bonds5

About (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149577) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125149577
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO5S/c1-22(20,21)13(9-11-5-3-2-4-6-11)14(17)16-8-7-12(10-16)15(18)19/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyYMCLLBHBAQTJCR-QWHCGFSZSA-N
XLogP0.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
CID 125149572
2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 119247693
1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one
CID 166276653
(3R)-1-[(2R)-1-phenylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 129413681
1-[(1-methoxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004823
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
CID 119174340
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
1-(2-benzyl-3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 122036313
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid (CID 125149577) is (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YMCLLBHBAQTJCR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-22(20,21)13(9-11-5-3-2-4-6-11)14(17)16-8-7-12(10-16)15(18)19/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).