cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride

C9H18ClNO2 — CID 67858033

IUPACcis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CCC[C@@H](N)C1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m0./s1
InChIKeyMLDUTPQKFFVCJJ-KZYPOYLOSA-N
MW207.70 g/mol
LogP1.49
Rot. Bonds2

About cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride

cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride (PubChem CID 67858033) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride
PubChem CID67858033
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namecis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CCC[C@@H](N)C1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m0./s1
InChIKeyMLDUTPQKFFVCJJ-KZYPOYLOSA-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 (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride (CID 67858033) is cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride is CCOC(=O)[C@H]1CCC[C@@H](N)C1.Cl.
What is the InChIKey of cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride?
The InChIKey is MLDUTPQKFFVCJJ-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m0./s1.
What are the key properties of cis-ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride?
cis-ethyl (1S,3R)-3-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 (1S,3R)-3-aminocyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67858033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).