cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide

C14H17N3O4 — CID 95975448

IUPACcis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
SMILESCC(=O)c1ccc(N[C@@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c1-8(18)9-5-6-12(13(7-9)17(20)21)16-11-4-2-3-10(11)14(15)19/h5-7,10-11,16H,2-4H2,1H3,(H2,15,19)/t10-,11+/m0/s1
InChIKeyYCBXZLSWNZLGLN-WDEREUQCSA-N
MW291.31 g/mol
LogP1.86
Rot. Bonds5

About cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide

cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide (PubChem CID 95975448) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
PubChem CID95975448
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namecis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
SMILESCC(=O)c1ccc(N[C@@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c1-8(18)9-5-6-12(13(7-9)17(20)21)16-11-4-2-3-10(11)14(15)19/h5-7,10-11,16H,2-4H2,1H3,(H2,15,19)/t10-,11+/m0/s1
InChIKeyYCBXZLSWNZLGLN-WDEREUQCSA-N
XLogP1.86
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.86
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

2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
CID 97236990
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide
CID 82990452

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide (CID 95975448) is cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide is CC(=O)c1ccc(N[C@@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide?
The InChIKey is YCBXZLSWNZLGLN-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(18)9-5-6-12(13(7-9)17(20)21)16-11-4-2-3-10(11)14(15)19/h5-7,10-11,16H,2-4H2,1H3,(H2,15,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide?
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide is sourced from PubChem (CID 95975448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).