ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

C14H21NO4 — CID 11666173

IUPACethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-7-6-8-11(9-10)15-13(17)19-14(2,3)4/h6-8,11H,5,9H2,1-4H3,(H,15,17)/t11-/m1/s1
InChIKeyUJCYEFNBDQEBSX-LLVKDONJSA-N
MW267.32 g/mol
LogP2.33
Rot. Bonds3

About ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 11666173) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
PubChem CID11666173
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-7-6-8-11(9-10)15-13(17)19-14(2,3)4/h6-8,11H,5,9H2,1-4H3,(H,15,17)/t11-/m1/s1
InChIKeyUJCYEFNBDQEBSX-LLVKDONJSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (CID 11666173) is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UJCYEFNBDQEBSX-LLVKDONJSA-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/h6-8,11H,5,9H2,1-4H3,(H,15,17)/t11-/m1/s1.
What are the key properties of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11666173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).