methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate

C15H29NO3 — CID 79396736

IUPACmethyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO3/c1-11(13(17)19-5)12(2)16-10-15(18)8-6-14(3,4)7-9-15/h11-12,16,18H,6-10H2,1-5H3
InChIKeyMUYCGYPIKMFDDA-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate

methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate (PubChem CID 79396736) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
PubChem CID79396736
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO3/c1-11(13(17)19-5)12(2)16-10-15(18)8-6-14(3,4)7-9-15/h11-12,16,18H,6-10H2,1-5H3
InChIKeyMUYCGYPIKMFDDA-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-hydroxycyclopentyl)methylamino]-2-methylbutanoate
CID 79398493
1-[(3-methoxybutan-2-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113481682
methyl 3-[(3-hydroxyoxolan-3-yl)methylamino]-2-methylbutanoate
CID 106100572
methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
CID 65121253
2-methylpropyl N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]carbamate
CID 65121479
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-N-(methylcarbamoyl)propanamide
CID 65120855
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 65121052
3-(ethylamino)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]butanamide
CID 65120418
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
CID 104646340
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
1-[(3-methoxybutan-2-ylamino)methyl]cyclobutan-1-ol
CID 115718567
methyl 2-methyl-3-[(2-methylcyclohexyl)methylamino]butanoate
CID 79391970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate (CID 79396736) is methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate?
The InChIKey is MUYCGYPIKMFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-11(13(17)19-5)12(2)16-10-15(18)8-6-14(3,4)7-9-15/h11-12,16,18H,6-10H2,1-5H3.
What are the key properties of methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate?
methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate has a molecular weight of 271.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 79396736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).