methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C16H31NO4 — CID 103489804

IUPACmethyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOCC(C)OC1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H31NO4/c1-6-20-11-13(4)21-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeySYPASMYDAGSOIB-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.28
Rot. Bonds8

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

methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 103489804) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID103489804
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namemethyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOCC(C)OC1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H31NO4/c1-6-20-11-13(4)21-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeySYPASMYDAGSOIB-UHFFFAOYSA-N
XLogP2.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 103489882
3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 103489745
1-(ethylamino)-3-(1-methoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
CID 79637650
1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103489823
ethyl 1-(cyclopropylamino)-3-(1-ethoxypropan-2-yloxy)cyclopentane-1-carboxylate
CID 103489908
methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 106204585
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
methyl 3-ethoxy-1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 106822542
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 103489804) is methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCOCC(C)OC1CCCC(NC(C)C)(C(=O)OC)C1.
What is the InChIKey of methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is SYPASMYDAGSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-20-11-13(4)21-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3.
What are the key properties of methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 103489804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).