methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C17H31NO3 — CID 106204585

IUPACmethyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(OCCC2CCC2)C1
InChIInChI=1S/C17H31NO3/c1-13(2)18-17(16(19)20-3)10-5-8-15(12-17)21-11-9-14-6-4-7-14/h13-15,18H,4-12H2,1-3H3
InChIKeyYMKUMAUACRGOMV-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.05
Rot. Bonds7

About methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 106204585) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID106204585
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namemethyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(OCCC2CCC2)C1
InChIInChI=1S/C17H31NO3/c1-13(2)18-17(16(19)20-3)10-5-8-15(12-17)21-11-9-14-6-4-7-14/h13-15,18H,4-12H2,1-3H3
InChIKeyYMKUMAUACRGOMV-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyclopropylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 106204251
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
3-(2-cyclobutylethoxy)-1-(methylamino)cyclohexane-1-carboxamide
CID 114157865
methyl 3-(cyclohexylmethoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644429
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
methyl 1-amino-3-(2-cyclopropylethoxy)cyclohexane-1-carboxylate
CID 106204408
1-(propan-2-ylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637327
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 103489804
3-butoxy-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 79637341
ethyl 3-(2-cyclopropylethoxy)-1-(propylamino)cyclohexane-1-carboxylate
CID 106204218

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 106204585) is methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC(OCCC2CCC2)C1.
What is the InChIKey of methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is YMKUMAUACRGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)18-17(16(19)20-3)10-5-8-15(12-17)21-11-9-14-6-4-7-14/h13-15,18H,4-12H2,1-3H3.
What are the key properties of methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 106204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).