cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride

C9H18ClNO2 — CID 2724641

IUPACcis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m1./s1
InChIKeyXMQSOBPCWYVZSW-WLYNEOFISA-N
MW207.70 g/mol
LogP1.49
Rot. Bonds2

About cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride

cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride (PubChem CID 2724641) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
PubChem CID2724641
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namecis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m1./s1
InChIKeyXMQSOBPCWYVZSW-WLYNEOFISA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride (CID 2724641) is cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CCCC[C@@H]1N.Cl.
What is the InChIKey of cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride?
The InChIKey is XMQSOBPCWYVZSW-WLYNEOFISA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m1./s1.
What are the key properties of cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride?
cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 2724641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).