methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

C14H23NO4 — CID 59710835

IUPACmethyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@H]1C
InChIInChI=1S/C14H23NO4/c1-9-6-7-10(8-11(9)12(16)18-5)15-13(17)19-14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,15,17)/t9-,10-,11+/m1/s1
InChIKeyRVPMSOGZSRVTDJ-MXWKQRLJSA-N
MW269.34 g/mol
LogP2.26
Rot. Bonds2

About methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 59710835) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID59710835
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@H]1C
InChIInChI=1S/C14H23NO4/c1-9-6-7-10(8-11(9)12(16)18-5)15-13(17)19-14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,15,17)/t9-,10-,11+/m1/s1
InChIKeyRVPMSOGZSRVTDJ-MXWKQRLJSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 59710835) is methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C=C[C@H]1C.
What is the InChIKey of methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is RVPMSOGZSRVTDJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-6-7-10(8-11(9)12(16)18-5)15-13(17)19-14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,15,17)/t9-,10-,11+/m1/s1.
What are the key properties of methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 269.34 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 (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 59710835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).