1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one

C14H19N3O3 — CID 125131332

IUPAC1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C14H19N3O3/c1-3-14(18)16-7-6-12(9-16)15-11-4-5-13(17(19)20)10(2)8-11/h4-5,8,12,15H,3,6-7,9H2,1-2H3/t12-/m1/s1
InChIKeyVHLOEYINWGIWLQ-GFCCVEGCSA-N
MW277.32 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one (PubChem CID 125131332) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
PubChem CID125131332
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C14H19N3O3/c1-3-14(18)16-7-6-12(9-16)15-11-4-5-13(17(19)20)10(2)8-11/h4-5,8,12,15H,3,6-7,9H2,1-2H3/t12-/m1/s1
InChIKeyVHLOEYINWGIWLQ-GFCCVEGCSA-N
XLogP2.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.33
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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Related Compounds

1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 58576544
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
4-(4-methyl-3-nitroanilino)piperidine-1-carboxamide
CID 43785542
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one (CID 125131332) is 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C)c2)C1.
What is the InChIKey of 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VHLOEYINWGIWLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-14(18)16-7-6-12(9-16)15-11-4-5-13(17(19)20)10(2)8-11/h4-5,8,12,15H,3,6-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 277.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 125131332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).