(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C16H18N2O5S — CID 120980019

IUPAC(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5S/c1-24-14-5-4-10(6-13(14)18(22)23)15(19)17-7-11(9-2-3-9)12(8-17)16(20)21/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyRIWBHOSYKPTTTB-NEPJUHHUSA-N
MW350.40 g/mol
LogP2.50
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120980019) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120980019
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5S/c1-24-14-5-4-10(6-13(14)18(22)23)15(19)17-7-11(9-2-3-9)12(8-17)16(20)21/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyRIWBHOSYKPTTTB-NEPJUHHUSA-N
XLogP2.50
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.50
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

(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120978678
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 99778999
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978850
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 120980019) is (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is CSc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RIWBHOSYKPTTTB-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-24-14-5-4-10(6-13(14)18(22)23)15(19)17-7-11(9-2-3-9)12(8-17)16(20)21/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).