(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid

C13H15NO3S — CID 102501932

IUPAC(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-17-10-6-4-9(5-7-10)12(18)14-8-2-3-11(14)13(15)16/h4-7,11H,2-3,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyANMXFZDHIGCJIP-NSHDSACASA-N
MW265.33 g/mol
LogP1.92
Rot. Bonds3

About (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 102501932) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
PubChem CID102501932
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-17-10-6-4-9(5-7-10)12(18)14-8-2-3-11(14)13(15)16/h4-7,11H,2-3,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyANMXFZDHIGCJIP-NSHDSACASA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
(2S)-1-[4-(4-methoxyphenoxy)benzoyl]pyrrolidine-2-carboxamide
CID 46986685
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid (CID 102501932) is (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid is COc1ccc(C(=S)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ANMXFZDHIGCJIP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-10-6-4-9(5-7-10)12(18)14-8-2-3-11(14)13(15)16/h4-7,11H,2-3,8H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102501932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).