ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate

C16H27NO4 — CID 11130266

IUPACethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CN(C)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C16H27NO4/c1-6-20-14(18)13-10-8-7-9-12(13)11-17(5)15(19)21-16(2,3)4/h6-11H2,1-5H3
InChIKeyDQUGYMJUOLBVOQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate

ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate (PubChem CID 11130266) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate
PubChem CID11130266
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CN(C)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C16H27NO4/c1-6-20-14(18)13-10-8-7-9-12(13)11-17(5)15(19)21-16(2,3)4/h6-11H2,1-5H3
InChIKeyDQUGYMJUOLBVOQ-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate (CID 11130266) is ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(CN(C)C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate?
The InChIKey is DQUGYMJUOLBVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-20-14(18)13-10-8-7-9-12(13)11-17(5)15(19)21-16(2,3)4/h6-11H2,1-5H3.
What are the key properties of ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate?
ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11130266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).