[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone

C18H19N3O3S — CID 120750272

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H19N3O3S/c1-25-13-7-8-17(21(23)24)14(9-13)18(22)20-10-15(16(19)11-20)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3/t15-,16+/m0/s1
InChIKeyGBUVQQRLUSKESA-JKSUJKDBSA-N
MW357.44 g/mol
LogP2.88
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone (PubChem CID 120750272) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
PubChem CID120750272
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H19N3O3S/c1-25-13-7-8-17(21(23)24)14(9-13)18(22)20-10-15(16(19)11-20)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3/t15-,16+/m0/s1
InChIKeyGBUVQQRLUSKESA-JKSUJKDBSA-N
XLogP2.88
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.88
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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 119248742
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone (CID 120750272) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The InChIKey is GBUVQQRLUSKESA-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-25-13-7-8-17(21(23)24)14(9-13)18(22)20-10-15(16(19)11-20)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone has a molecular weight of 357.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone is sourced from PubChem (CID 120750272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).