(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C18H19N3O4 — CID 125145767

IUPAC(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C18H19N3O4/c1-25-15-5-2-12(3-6-15)14-8-9-20(11-14)18(22)13-4-7-16(19)17(10-13)21(23)24/h2-7,10,14H,8-9,11,19H2,1H3/t14-/m1/s1
InChIKeyONEDZFFPWLRHMO-CQSZACIVSA-N
MW341.37 g/mol
LogP2.82
Rot. Bonds4

About (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 125145767) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID125145767
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C18H19N3O4/c1-25-15-5-2-12(3-6-15)14-8-9-20(11-14)18(22)13-4-7-16(19)17(10-13)21(23)24/h2-7,10,14H,8-9,11,19H2,1H3/t14-/m1/s1
InChIKeyONEDZFFPWLRHMO-CQSZACIVSA-N
XLogP2.82
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
CID 69166796
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611717
(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 119138273
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 125145767) is (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ONEDZFFPWLRHMO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-15-5-2-12(3-6-15)14-8-9-20(11-14)18(22)13-4-7-16(19)17(10-13)21(23)24/h2-7,10,14H,8-9,11,19H2,1H3/t14-/m1/s1.
What are the key properties of (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 341.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125145767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).