methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate

C14H23NO5 — CID 47182071

IUPACmethyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2COCCO2)CCCCCC1
InChIInChI=1S/C14H23NO5/c1-18-13(17)14(6-4-2-3-5-7-14)15-12(16)11-10-19-8-9-20-11/h11H,2-10H2,1H3,(H,15,16)
InChIKeyBDVVQERZPHJYSU-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.78
Rot. Bonds3

About methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate

methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate (PubChem CID 47182071) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
PubChem CID47182071
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2COCCO2)CCCCCC1
InChIInChI=1S/C14H23NO5/c1-18-13(17)14(6-4-2-3-5-7-14)15-12(16)11-10-19-8-9-20-11/h11H,2-10H2,1H3,(H,15,16)
InChIKeyBDVVQERZPHJYSU-UHFFFAOYSA-N
XLogP0.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 94823655
N-(1-cyanocyclooctyl)-1,4-dioxane-2-carboxamide
CID 55023761
N-[1-(aminomethyl)cyclohexyl]-1,4-dioxane-2-carboxamide
CID 63755659
N-methoxy-1,4-dioxane-2-carboxamide
CID 60756146
methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 120785387
methyl 1-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 120785620
methyl 1-(piperidine-4-carbonylamino)cycloheptane-1-carboxylate
CID 119279270
N-[(1-aminocyclohexyl)methyl]-1,4-dioxane-2-carboxamide;hydrochloride
CID 119259789
N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide
CID 63767249
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 120619653
formic acid;methyl 1,4-dioxane-2-carboxylate
CID 143754061

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate (CID 47182071) is methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)C2COCCO2)CCCCCC1.
What is the InChIKey of methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate?
The InChIKey is BDVVQERZPHJYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-18-13(17)14(6-4-2-3-5-7-14)15-12(16)11-10-19-8-9-20-11/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate?
methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 47182071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).