cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate

C13H16FNO2 — CID 71117304

IUPACcis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)11-3-2-4-12(11)15-10-7-5-9(14)6-8-10/h5-8,11-12,15H,2-4H2,1H3/t11-,12+/m1/s1
InChIKeyWLMXZGWEDLUMTC-NEPJUHHUSA-N
MW237.27 g/mol
LogP2.58
Rot. Bonds3

About cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate (PubChem CID 71117304) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
PubChem CID71117304
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namecis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)11-3-2-4-12(11)15-10-7-5-9(14)6-8-10/h5-8,11-12,15H,2-4H2,1H3/t11-,12+/m1/s1
InChIKeyWLMXZGWEDLUMTC-NEPJUHHUSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate (CID 71117304) is cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(F)cc1.
What is the InChIKey of cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate?
The InChIKey is WLMXZGWEDLUMTC-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)11-3-2-4-12(11)15-10-7-5-9(14)6-8-10/h5-8,11-12,15H,2-4H2,1H3/t11-,12+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate?
cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 71117304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).