1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one

C13H18N4O3 — CID 119409986

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESN[C@@H]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c14-10-6-8-16(9-10)13(18)5-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2/t10-/m1/s1
InChIKeyJPFUSVUSUKEELK-SNVBAGLBSA-N
MW278.31 g/mol
LogP0.96
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 119409986) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID119409986
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESN[C@@H]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c14-10-6-8-16(9-10)13(18)5-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2/t10-/m1/s1
InChIKeyJPFUSVUSUKEELK-SNVBAGLBSA-N
XLogP0.96
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 75398909
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 119409986) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one is N[C@@H]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is JPFUSVUSUKEELK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-10-6-8-16(9-10)13(18)5-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 278.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 119409986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).