trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride

C6H12ClNO4S — CID 165487911

IUPACtrans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)[C@H]1C[C@]1(CN)C(=O)O.Cl
InChIInChI=1S/C6H11NO4S.ClH/c1-12(10,11)4-2-6(4,3-7)5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-,6+;/m0./s1
InChIKeyJXUJDYNOBPKFLO-SCBRTWSOSA-N
MW229.68 g/mol
LogP-0.75
Rot. Bonds3

About trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride

trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 165487911) has the molecular formula C6H12ClNO4S and a molecular weight of 229.68 g/mol. Its IUPAC name is trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID165487911
Molecular FormulaC6H12ClNO4S
Molecular Weight229.68 g/mol
Exact Mass229.02
IUPAC Nametrans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)[C@H]1C[C@]1(CN)C(=O)O.Cl
InChIInChI=1S/C6H11NO4S.ClH/c1-12(10,11)4-2-6(4,3-7)5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-,6+;/m0./s1
InChIKeyJXUJDYNOBPKFLO-SCBRTWSOSA-N
XLogP-0.75
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride (CID 165487911) is trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride is CS(=O)(=O)[C@H]1C[C@]1(CN)C(=O)O.Cl.
What is the InChIKey of trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is JXUJDYNOBPKFLO-SCBRTWSOSA-N. The full InChI is InChI=1S/C6H11NO4S.ClH/c1-12(10,11)4-2-6(4,3-7)5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-,6+;/m0./s1.
What are the key properties of trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride?
trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 229.68 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(aminomethyl)-2-methylsulfonylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 165487911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).