cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate

C13H15FN2O4 — CID 122148615

IUPACcis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)8-5-6-9(7-8)15-11-4-2-3-10(14)12(11)16(18)19/h2-4,8-9,15H,5-7H2,1H3/t8-,9+/m0/s1
InChIKeyAUJCIKNRFJBHTM-DTWKUNHWSA-N
MW282.27 g/mol
LogP2.49
Rot. Bonds4

About cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate (PubChem CID 122148615) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
PubChem CID122148615
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namecis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)8-5-6-9(7-8)15-11-4-2-3-10(14)12(11)16(18)19/h2-4,8-9,15H,5-7H2,1H3/t8-,9+/m0/s1
InChIKeyAUJCIKNRFJBHTM-DTWKUNHWSA-N
XLogP2.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
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

3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
CID 103082049
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
N-(3-fluoro-2-nitrophenyl)piperidin-4-amine;hydrochloride
CID 53255785
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
methyl (2S)-6-[[(1S,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 175962164
cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
CID 97236990
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate (CID 122148615) is cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](Nc2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate?
The InChIKey is AUJCIKNRFJBHTM-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-13(17)8-5-6-9(7-8)15-11-4-2-3-10(14)12(11)16(18)19/h2-4,8-9,15H,5-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 122148615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).