(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

C19H18N2O5S — CID 122112644

IUPAC(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-12-10-20(11-16(12)19(23)24)18(22)15-9-13(21(25)26)7-8-17(15)27-14-5-3-2-4-6-14/h2-9,12,16H,10-11H2,1H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyQTSSPTQZTVSHMN-MLGOLLRUSA-N
MW386.43 g/mol
LogP3.54
Rot. Bonds5

About (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122112644) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID122112644
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-12-10-20(11-16(12)19(23)24)18(22)15-9-13(21(25)26)7-8-17(15)27-14-5-3-2-4-6-14/h2-9,12,16H,10-11H2,1H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyQTSSPTQZTVSHMN-MLGOLLRUSA-N
XLogP3.54
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
CID 47011938
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
CID 120554982
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (CID 122112644) is (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QTSSPTQZTVSHMN-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-10-20(11-16(12)19(23)24)18(22)15-9-13(21(25)26)7-8-17(15)27-14-5-3-2-4-6-14/h2-9,12,16H,10-11H2,1H3,(H,23,24)/t12-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).