methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C14H23NO4 — CID 57254965

IUPACmethyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyTYBBDKLWVSSNAO-GXSJLCMTSA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds2

About methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 57254965) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID57254965
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyTYBBDKLWVSSNAO-GXSJLCMTSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 57254965) is methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](C)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is TYBBDKLWVSSNAO-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,15,17)/t9-,11+/m0/s1.
What are the key properties of methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 57254965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).