methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate

C16H31NO3 — CID 114342050

IUPACmethyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCOC1CCC(C)(C)CC1)NC(C)C
InChIInChI=1S/C16H31NO3/c1-12(2)17-14(15(18)19-5)8-11-20-13-6-9-16(3,4)10-7-13/h12-14,17H,6-11H2,1-5H3
InChIKeyCDUZNNAKNVGGHV-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate

methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate (PubChem CID 114342050) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
PubChem CID114342050
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Namemethyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCOC1CCC(C)(C)CC1)NC(C)C
InChIInChI=1S/C16H31NO3/c1-12(2)17-14(15(18)19-5)8-11-20-13-6-9-16(3,4)10-7-13/h12-14,17H,6-11H2,1-5H3
InChIKeyCDUZNNAKNVGGHV-UHFFFAOYSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-cycloheptyloxy-2-(propan-2-ylamino)butanoate
CID 55143758
2-(cyclopropylamino)-4-(4,4-dimethylcyclohexyl)oxybutanamide
CID 114342017
4-cyclopentyloxy-2-(propan-2-ylamino)butanoic acid
CID 63039120
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
methyl 4-cyclobutyloxy-2-(ethylamino)butanoate
CID 63033180
methyl 4-cyclopentyloxy-2-(cyclopropylamino)butanoate
CID 63041385
4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile
CID 114341989
ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 64745772
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 3-(4,4-dimethylpiperidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 62930775

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate (CID 114342050) is methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate is COC(=O)C(CCOC1CCC(C)(C)CC1)NC(C)C.
What is the InChIKey of methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The InChIKey is CDUZNNAKNVGGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12(2)17-14(15(18)19-5)8-11-20-13-6-9-16(3,4)10-7-13/h12-14,17H,6-11H2,1-5H3.
What are the key properties of methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate has a molecular weight of 285.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 114342050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).