methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate

C16H29NO3 — CID 62708451

IUPACmethyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCC(C(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)13-6-8-16(9-7-13,15(18)19-3)17-11-14-5-4-10-20-14/h12-14,17H,4-11H2,1-3H3
InChIKeyIASZHLOGOXPLDW-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.51
Rot. Bonds5

About methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate

methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 62708451) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID62708451
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCC(C(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)13-6-8-16(9-7-13,15(18)19-3)17-11-14-5-4-10-20-14/h12-14,17H,4-11H2,1-3H3
InChIKeyIASZHLOGOXPLDW-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088729
methyl 4-(oxolan-2-ylmethylamino)piperidine-4-carboxylate
CID 61243560
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
CID 65088968
methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
CID 79948917
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
3-(oxolan-2-ylmethylamino)azetidine-3-carboxylic acid
CID 132594065
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
CID 97019343

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate (CID 62708451) is methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate is COC(=O)C1(NCC2CCCO2)CCC(C(C)C)CC1.
What is the InChIKey of methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is IASZHLOGOXPLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)13-6-8-16(9-7-13,15(18)19-3)17-11-14-5-4-10-20-14/h12-14,17H,4-11H2,1-3H3.
What are the key properties of methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate?
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 62708451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).