ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

C14H21NO4 — CID 102441686

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(NC(=O)OC(C)(C)C)=CCC1
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-7-6-8-11(9-10)15-13(17)19-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,17)
InChIKeyZBDQBQDFDJIYKC-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.68
Rot. Bonds3

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 102441686) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
PubChem CID102441686
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(NC(=O)OC(C)(C)C)=CCC1
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-7-6-8-11(9-10)15-13(17)19-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,17)
InChIKeyZBDQBQDFDJIYKC-UHFFFAOYSA-N
XLogP2.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[2-(cyclopenten-1-yl)-2-oxoethyl]carbamate
CID 71146356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (CID 102441686) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(NC(=O)OC(C)(C)C)=CCC1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZBDQBQDFDJIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-18-12(16)10-7-6-8-11(9-10)15-13(17)19-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,17).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 102441686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).