cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride

C6H9ClFNO5 — CID 158499146

IUPACcis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride
SMILESCl.N[C@]1(C(=O)O)C[C@@]1(F)C(O)C(=O)O
InChIInChI=1S/C6H8FNO5.ClH/c7-5(2(9)3(10)11)1-6(5,8)4(12)13;/h2,9H,1,8H2,(H,10,11)(H,12,13);1H/t2?,5-,6+;/m1./s1
InChIKeyBYXOENKKJOSCRA-ORVRSYDMSA-N
MW229.59 g/mol
LogP-1.25
Rot. Bonds3

About cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride

cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 158499146) has the molecular formula C6H9ClFNO5 and a molecular weight of 229.59 g/mol. Its IUPAC name is cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride
PubChem CID158499146
Molecular FormulaC6H9ClFNO5
Molecular Weight229.59 g/mol
Exact Mass229.02
IUPAC Namecis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride
SMILESCl.N[C@]1(C(=O)O)C[C@@]1(F)C(O)C(=O)O
InChIInChI=1S/C6H8FNO5.ClH/c7-5(2(9)3(10)11)1-6(5,8)4(12)13;/h2,9H,1,8H2,(H,10,11)(H,12,13);1H/t2?,5-,6+;/m1./s1
InChIKeyBYXOENKKJOSCRA-ORVRSYDMSA-N
XLogP-1.25
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.59
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride (CID 158499146) is cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride is Cl.N[C@]1(C(=O)O)C[C@@]1(F)C(O)C(=O)O.
What is the InChIKey of cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is BYXOENKKJOSCRA-ORVRSYDMSA-N. The full InChI is InChI=1S/C6H8FNO5.ClH/c7-5(2(9)3(10)11)1-6(5,8)4(12)13;/h2,9H,1,8H2,(H,10,11)(H,12,13);1H/t2?,5-,6+;/m1./s1.
What are the key properties of cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride?
cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 229.59 g/mol, XLogP of -1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-amino-2-[carboxy(hydroxy)methyl]-2-fluorocyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158499146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).