1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone

C13H17N3O3 — CID 118060734

IUPAC1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-10(17)15-8-7-13(9-15)14(2)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyBDQRPCVOTGVHNU-ZDUSSCGKSA-N
MW263.30 g/mol
LogP1.65
Rot. Bonds3

About 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone

1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone (PubChem CID 118060734) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
PubChem CID118060734
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-10(17)15-8-7-13(9-15)14(2)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyBDQRPCVOTGVHNU-ZDUSSCGKSA-N
XLogP1.65
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
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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Related Compounds

1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 70279824
4-(N-methyl-4-nitroanilino)cyclohexan-1-one
CID 79120446
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
N-methyl-N-(4-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 79119011
1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
CID 156516055
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone (CID 118060734) is 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone?
The InChIKey is BDQRPCVOTGVHNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(17)15-8-7-13(9-15)14(2)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone?
1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone has a molecular weight of 263.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).