methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate

C10H19NO3 — CID 165497125

IUPACmethyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C)(C)C(O)C1
InChIInChI=1S/C10H19NO3/c1-9(2)4-5-10(11,6-7(9)12)8(13)14-3/h7,12H,4-6,11H2,1-3H3
InChIKeySQYSTZGUWOBACQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.43
Rot. Bonds1

About methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate

methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 165497125) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
PubChem CID165497125
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C)(C)C(O)C1
InChIInChI=1S/C10H19NO3/c1-9(2)4-5-10(11,6-7(9)12)8(13)14-3/h7,12H,4-6,11H2,1-3H3
InChIKeySQYSTZGUWOBACQ-UHFFFAOYSA-N
XLogP0.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115012639
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl (1R)-1-amino-3-methylcycloheptane-1-carboxylate
CID 176940576
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CID 115383534
methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936416
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 67076753
(3-amino-3-methoxycarbonylcyclopentyl)-methylphosphinic acid;hydrochloride
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methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
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CID 107756279

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate (CID 165497125) is methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(N)CCC(C)(C)C(O)C1.
What is the InChIKey of methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is SQYSTZGUWOBACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9(2)4-5-10(11,6-7(9)12)8(13)14-3/h7,12H,4-6,11H2,1-3H3.
What are the key properties of methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate?
methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 165497125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).