2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone

C18H25FN4O3 — CID 143086680

IUPAC2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN[C@@H]1CC[C@H](CNc2ccc([N+](=O)[O-])cc2F)C1)N1CCCC1
InChIInChI=1S/C18H25FN4O3/c19-16-10-15(23(25)26)5-6-17(16)21-11-13-3-4-14(9-13)20-12-18(24)22-7-1-2-8-22/h5-6,10,13-14,20-21H,1-4,7-9,11-12H2/t13-,14+/m0/s1
InChIKeyGOKHOTUTXDQKRN-UONOGXRCSA-N
MW364.42 g/mol
LogP2.53
Rot. Bonds7

About 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone

2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 143086680) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID143086680
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Name2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN[C@@H]1CC[C@H](CNc2ccc([N+](=O)[O-])cc2F)C1)N1CCCC1
InChIInChI=1S/C18H25FN4O3/c19-16-10-15(23(25)26)5-6-17(16)21-11-13-3-4-14(9-13)20-12-18(24)22-7-1-2-8-22/h5-6,10,13-14,20-21H,1-4,7-9,11-12H2/t13-,14+/m0/s1
InChIKeyGOKHOTUTXDQKRN-UONOGXRCSA-N
XLogP2.53
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.53
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'}

Analyze 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 174219788
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone (CID 143086680) is 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone is O=C(CN[C@@H]1CC[C@H](CNc2ccc([N+](=O)[O-])cc2F)C1)N1CCCC1.
What is the InChIKey of 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is GOKHOTUTXDQKRN-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25FN4O3/c19-16-10-15(23(25)26)5-6-17(16)21-11-13-3-4-14(9-13)20-12-18(24)22-7-1-2-8-22/h5-6,10,13-14,20-21H,1-4,7-9,11-12H2/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 364.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143086680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).