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

C13H15BrClF2NO2 — CID 11975505

IUPAC[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride
SMILESCl.N[C@H]1[C@@H](COC(=O)c2ccc(Br)cc2)CCC1(F)F
InChIInChI=1S/C13H14BrF2NO2.ClH/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;1H/t9-,11+;/m1./s1
InChIKeyYDDZZJFMSVVQFE-XQKZEKTMSA-N
MW370.62 g/mol
LogP3.40
Rot. Bonds3

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

[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride (PubChem CID 11975505) has the molecular formula C13H15BrClF2NO2 and a molecular weight of 370.62 g/mol. Its IUPAC name is [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride
PubChem CID11975505
Molecular FormulaC13H15BrClF2NO2
Molecular Weight370.62 g/mol
Exact Mass368.99
IUPAC Name[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride
SMILESCl.N[C@H]1[C@@H](COC(=O)c2ccc(Br)cc2)CCC1(F)F
InChIInChI=1S/C13H14BrF2NO2.ClH/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;1H/t9-,11+;/m1./s1
InChIKeyYDDZZJFMSVVQFE-XQKZEKTMSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 137352717
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CID 146236610
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride?
The IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride (CID 11975505) is [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride?
The canonical SMILES for [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride is Cl.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;hydrochloride?
The InChIKey is YDDZZJFMSVVQFE-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H14BrF2NO2.ClH/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;1H/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride?
[(1S,2S)-2-amino-3,3-difluorocyclopentyl]methyl 4-bromobenzoate;hydrochloride has a molecular weight of 370.62 g/mol, XLogP of 3.40, 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;hydrochloride is sourced from PubChem (CID 11975505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).