methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate

C14H25NO4 — CID 59614777

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-14(11(16)18-4)9-7-5-6-8-10-14/h5-10H2,1-4H3,(H,15,17)
InChIKeyLHVOKBCKXKWSEW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.78
Rot. Bonds2

About methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate (PubChem CID 59614777) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
PubChem CID59614777
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-14(11(16)18-4)9-7-5-6-8-10-14/h5-10H2,1-4H3,(H,15,17)
InChIKeyLHVOKBCKXKWSEW-UHFFFAOYSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate (CID 59614777) is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate?
The InChIKey is LHVOKBCKXKWSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-14(11(16)18-4)9-7-5-6-8-10-14/h5-10H2,1-4H3,(H,15,17).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 59614777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).