[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate

C13H14BrF2NO2 — CID 11975506

IUPAC[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate
SMILESN[C@H]1[C@@H](COC(=O)c2ccc(Br)cc2)CCC1(F)F
InChIInChI=1S/C13H14BrF2NO2/c14-10-3-1-8(2-4-10)12(18)19-7-9-5-6-13(15,16)11(9)17/h1-4,9,11H,5-7,17H2/t9-,11+/m1/s1
InChIKeyYQEOKJRFFWZOQT-KOLCDFICSA-N
MW334.16 g/mol
LogP2.98
Rot. Bonds3

About [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate

[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate (PubChem CID 11975506) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate
PubChem CID11975506
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate
SMILESN[C@H]1[C@@H](COC(=O)c2ccc(Br)cc2)CCC1(F)F
InChIInChI=1S/C13H14BrF2NO2/c14-10-3-1-8(2-4-10)12(18)19-7-9-5-6-13(15,16)11(9)17/h1-4,9,11H,5-7,17H2/t9-,11+/m1/s1
InChIKeyYQEOKJRFFWZOQT-KOLCDFICSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate?
The IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate (CID 11975506) is [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate.
What is the SMILES notation for [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate?
The canonical SMILES for [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate is N[C@H]1[C@@H](COC(=O)c2ccc(Br)cc2)CCC1(F)F.
What is the InChIKey of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate?
The InChIKey is YQEOKJRFFWZOQT-KOLCDFICSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c14-10-3-1-8(2-4-10)12(18)19-7-9-5-6-13(15,16)11(9)17/h1-4,9,11H,5-7,17H2/t9-,11+/m1/s1.
What are the key properties of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate?
[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate has a molecular weight of 334.16 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate is sourced from PubChem (CID 11975506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).