[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone

C18H19N3O3 — CID 175338494

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O3/c1-12-2-7-16(17(10-12)21(23)24)13-3-5-14(6-4-13)18(22)20-9-8-15(19)11-20/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1
InChIKeyUWTQWNRETWNICY-HNNXBMFYSA-N
MW325.37 g/mol
LogP2.74
Rot. Bonds3

About [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone (PubChem CID 175338494) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone
PubChem CID175338494
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O3/c1-12-2-7-16(17(10-12)21(23)24)13-3-5-14(6-4-13)18(22)20-9-8-15(19)11-20/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1
InChIKeyUWTQWNRETWNICY-HNNXBMFYSA-N
XLogP2.74
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone (CID 175338494) is [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone is Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone?
The InChIKey is UWTQWNRETWNICY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-2-7-16(17(10-12)21(23)24)13-3-5-14(6-4-13)18(22)20-9-8-15(19)11-20/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone has a molecular weight of 325.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone is sourced from PubChem (CID 175338494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).