ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate

C16H31NO3 — CID 64729857

IUPACethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(COC1CC(C)CC(C)C1)NC(C)C
InChIInChI=1S/C16H31NO3/c1-6-19-16(18)15(17-11(2)3)10-20-14-8-12(4)7-13(5)9-14/h11-15,17H,6-10H2,1-5H3
InChIKeyWDHIJHYIJZJJMM-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.76
Rot. Bonds7

About ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate

ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate (PubChem CID 64729857) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate
PubChem CID64729857
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(COC1CC(C)CC(C)C1)NC(C)C
InChIInChI=1S/C16H31NO3/c1-6-19-16(18)15(17-11(2)3)10-20-14-8-12(4)7-13(5)9-14/h11-15,17H,6-10H2,1-5H3
InChIKeyWDHIJHYIJZJJMM-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile
CID 64728438
ethyl 3-(3,4-dimethylcyclohexyl)oxy-2-(ethylamino)propanoate
CID 64745584
ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 64745772
ethyl 2-[(3,5-dimethylcyclohexyl)amino]pentanoate
CID 83042158
ethyl 3-[2-(2-methoxyethoxy)ethoxy]-2-(propan-2-ylamino)propanoate
CID 113427286
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 102722884
ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
CID 63055477
ethyl 2-cyclopropyl-3-(3,5-dimethylcyclohexyl)oxy-2-(methylamino)propanoate
CID 64730026
ethyl 3-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)propanoate
CID 78977501
ethyl 2-(propan-2-ylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103501963
1-(3,5-dimethylcyclohexyl)oxy-3-methoxypropan-2-amine
CID 107506880
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate (CID 64729857) is ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate is CCOC(=O)C(COC1CC(C)CC(C)C1)NC(C)C.
What is the InChIKey of ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate?
The InChIKey is WDHIJHYIJZJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-6-19-16(18)15(17-11(2)3)10-20-14-8-12(4)7-13(5)9-14/h11-15,17H,6-10H2,1-5H3.
What are the key properties of ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate?
ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate has a molecular weight of 285.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 64729857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).