cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride

C12H23ClN2O2 — CID 22805448

IUPACcis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CCCC[C@H]1N(C)/C=N/C.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-4-16-12(15)10-7-5-6-8-11(10)14(3)9-13-2;/h9-11H,4-8H2,1-3H3;1H/b13-9+;/t10-,11+;/m0./s1
InChIKeyDVICPZAUCMBRBA-NNIHCANMSA-N
MW262.78 g/mol
LogP2.12
Rot. Bonds4

About cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride

cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22805448) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID22805448
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Namecis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CCCC[C@H]1N(C)/C=N/C.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-4-16-12(15)10-7-5-6-8-11(10)14(3)9-13-2;/h9-11H,4-8H2,1-3H3;1H/b13-9+;/t10-,11+;/m0./s1
InChIKeyDVICPZAUCMBRBA-NNIHCANMSA-N
XLogP2.12
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride (CID 22805448) is cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)[C@H]1CCCC[C@H]1N(C)/C=N/C.Cl.
What is the InChIKey of cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is DVICPZAUCMBRBA-NNIHCANMSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-4-16-12(15)10-7-5-6-8-11(10)14(3)9-13-2;/h9-11H,4-8H2,1-3H3;1H/b13-9+;/t10-,11+;/m0./s1.
What are the key properties of cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride?
cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-[methyl(methyliminomethyl)amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22805448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).