methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride

C10H20ClNO2 — CID 70346978

IUPACmethyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)C1CCCCC1.Cl
InChIInChI=1S/C10H19NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h8-9H,2-7,11H2,1H3;1H/t9-;/m0./s1
InChIKeyHPKGGIKBSIYXFY-FVGYRXGTSA-N
MW221.73 g/mol
LogP1.88
Rot. Bonds3

About methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride

methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride (PubChem CID 70346978) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride
PubChem CID70346978
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Namemethyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)C1CCCCC1.Cl
InChIInChI=1S/C10H19NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h8-9H,2-7,11H2,1H3;1H/t9-;/m0./s1
InChIKeyHPKGGIKBSIYXFY-FVGYRXGTSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride (CID 70346978) is methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride is COC(=O)C[C@H](N)C1CCCCC1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride?
The InChIKey is HPKGGIKBSIYXFY-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H19NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h8-9H,2-7,11H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-cyclohexylpropanoate;hydrochloride is sourced from PubChem (CID 70346978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).