methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H23NO4 — CID 102065550

IUPACmethyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C=CCCC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-11(12(16)18-4)10-8-6-5-7-9-10/h6,8,10-11H,5,7,9H2,1-4H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyXTTMJPJTIASFJM-QWRGUYRKSA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds3

About methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102065550) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102065550
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C=CCCC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-11(12(16)18-4)10-8-6-5-7-9-10/h6,8,10-11H,5,7,9H2,1-4H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyXTTMJPJTIASFJM-QWRGUYRKSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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 (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102065550) is methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C=CCCC1.
What is the InChIKey of methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is XTTMJPJTIASFJM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-11(12(16)18-4)10-8-6-5-7-9-10/h6,8,10-11H,5,7,9H2,1-4H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 269.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102065550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).