methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate

C14H25NO3 — CID 54889565

IUPACmethyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C)C1
InChIInChI=1S/C14H25NO3/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h11-12,15H,3-10H2,1-2H3
InChIKeyVQPWPBVPBDSLSW-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate

methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate (PubChem CID 54889565) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
PubChem CID54889565
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namemethyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C)C1
InChIInChI=1S/C14H25NO3/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h11-12,15H,3-10H2,1-2H3
InChIKeyVQPWPBVPBDSLSW-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate (CID 54889565) is methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate is COC(=O)C1(NCC2CCCO2)CCCC(C)C1.
What is the InChIKey of methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate?
The InChIKey is VQPWPBVPBDSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h11-12,15H,3-10H2,1-2H3.
What are the key properties of methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate?
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54889565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).