methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H23NO4 — CID 138111729

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-12-10-7-5-9(6-8-10)11(12)13(17)19-4/h5,7,9-12H,6,8H2,1-4H3,(H,16,18)
InChIKeyXMGUHQIIKXKFIB-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.26
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 138111729) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID138111729
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-12-10-7-5-9(6-8-10)11(12)13(17)19-4/h5,7,9-12H,6,8H2,1-4H3,(H,16,18)
InChIKeyXMGUHQIIKXKFIB-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 121237315
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10658921
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 138111729) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1C2C=CC(CC2)C1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is XMGUHQIIKXKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-12-10-7-5-9(6-8-10)11(12)13(17)19-4/h5,7,9-12H,6,8H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 138111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).