methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate

C13H16FNO2 — CID 22885810

IUPACmethyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10-12H,6-7,15H2,1H3/t10-,11+,12+/m1/s1
InChIKeySPSLCPHBVWOTEA-WOPDTQHZSA-N
MW237.27 g/mol
LogP1.82
Rot. Bonds2

About methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate

methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 22885810) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID22885810
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10-12H,6-7,15H2,1H3/t10-,11+,12+/m1/s1
InChIKeySPSLCPHBVWOTEA-WOPDTQHZSA-N
XLogP1.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 22885810) is methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](N)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is SPSLCPHBVWOTEA-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10-12H,6-7,15H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 22885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).