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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Related Compounds

tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
CID 126961471
tert-butyl 1-(carbamoylamino)cyclohexane-1-carboxylate
CID 143355257
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
methyl 1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexane-1-carboxylate
CID 22080602
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251
methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
CID 100942054

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).