methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride

C9H18ClNO3 — CID 75537501

IUPACmethyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(O)(CN)CC1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-13-8(11)7-2-4-9(12,6-10)5-3-7;/h7,12H,2-6,10H2,1H3;1H
InChIKeyPYMBBTGGVZBSCJ-UHFFFAOYSA-N
MW223.70 g/mol
LogP0.46
Rot. Bonds2

About methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride

methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride (PubChem CID 75537501) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride
PubChem CID75537501
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Namemethyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(O)(CN)CC1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-13-8(11)7-2-4-9(12,6-10)5-3-7;/h7,12H,2-6,10H2,1H3;1H
InChIKeyPYMBBTGGVZBSCJ-UHFFFAOYSA-N
XLogP0.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(formamidomethyl)-4-hydroxycyclohexane-1-carboxylate
CID 112535163
trans-methyl (1R,3S)-3-(aminomethyl)-3-fluorocyclopentane-1-carboxylate;hydrochloride
CID 138991198
1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
methyl 4-hydroxy-4-[(oxolane-3-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 112535165
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
methyl 4-amino-4-methylcyclodecane-1-carboxylate
CID 155033061
methyl cyclobutanecarboxylate;hydrate
CID 175300594
4-amino-1-(aminomethyl)cyclohexan-1-ol
CID 105428674
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 112535118

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride (CID 75537501) is methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCC(O)(CN)CC1.Cl.
What is the InChIKey of methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride?
The InChIKey is PYMBBTGGVZBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-13-8(11)7-2-4-9(12,6-10)5-3-7;/h7,12H,2-6,10H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride?
methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 75537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).