(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C17H20N2O6S — CID 120978678

IUPAC(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1SC
InChIInChI=1S/C17H20N2O6S/c1-25-14-6-13(19(23)24)10(5-15(14)26-2)16(20)18-7-11(9-3-4-9)12(8-18)17(21)22/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyOTNYAKUREBWHMJ-NEPJUHHUSA-N
MW380.42 g/mol
LogP2.51
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978678) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978678
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1SC
InChIInChI=1S/C17H20N2O6S/c1-25-14-6-13(19(23)24)10(5-15(14)26-2)16(20)18-7-11(9-3-4-9)12(8-18)17(21)22/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyOTNYAKUREBWHMJ-NEPJUHHUSA-N
XLogP2.51
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120980019
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 120978678) is (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is COc1cc([N+](=O)[O-])c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1SC.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTNYAKUREBWHMJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-25-14-6-13(19(23)24)10(5-15(14)26-2)16(20)18-7-11(9-3-4-9)12(8-18)17(21)22/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).