methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate

C17H31NO3 — CID 115536615

IUPACmethyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C1CC(C)CC(C)C1
InChIInChI=1S/C17H31NO3/c1-13-9-14(2)11-15(10-13)18(7-6-17(19)20-3)12-16-5-4-8-21-16/h13-16H,4-12H2,1-3H3
InChIKeyHRGCXGNJPAQAAG-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.86
Rot. Bonds6

About methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 115536615) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate
PubChem CID115536615
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namemethyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C1CC(C)CC(C)C1
InChIInChI=1S/C17H31NO3/c1-13-9-14(2)11-15(10-13)18(7-6-17(19)20-3)12-16-5-4-8-21-16/h13-16H,4-12H2,1-3H3
InChIKeyHRGCXGNJPAQAAG-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate (CID 115536615) is methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)C1CC(C)CC(C)C1.
What is the InChIKey of methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is HRGCXGNJPAQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13-9-14(2)11-15(10-13)18(7-6-17(19)20-3)12-16-5-4-8-21-16/h13-16H,4-12H2,1-3H3.
What are the key properties of methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 297.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethylcyclohexyl)-(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 115536615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).