methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate

C15H27NO3 — CID 65085366

IUPACmethyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C)CC1
InChIInChI=1S/C15H27NO3/c1-12-5-3-8-15(9-7-12,14(17)18-2)16-11-13-6-4-10-19-13/h12-13,16H,3-11H2,1-2H3
InChIKeyWKKJDVMWUNTFHJ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate

methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate (PubChem CID 65085366) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
PubChem CID65085366
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namemethyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C)CC1
InChIInChI=1S/C15H27NO3/c1-12-5-3-8-15(9-7-12,14(17)18-2)16-11-13-6-4-10-19-13/h12-13,16H,3-11H2,1-2H3
InChIKeyWKKJDVMWUNTFHJ-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
methyl 4-(oxolan-2-ylmethylamino)piperidine-4-carboxylate
CID 61243560
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 65084798
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
CID 65085158
1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088729
1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
CID 65088728
2,4-dimethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64756379
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999
methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
CID 79948917

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate (CID 65085366) is methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate is COC(=O)C1(NCC2CCCO2)CCCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The InChIKey is WKKJDVMWUNTFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-12-5-3-8-15(9-7-12,14(17)18-2)16-11-13-6-4-10-19-13/h12-13,16H,3-11H2,1-2H3.
What are the key properties of methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 65085366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).