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

C13H21NO4 — CID 12839989

IUPACcyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC1C=CCCC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,16)
InChIKeyKNTFEKSLFNRPPG-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds3

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

cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 12839989) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID12839989
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC1C=CCCC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,16)
InChIKeyKNTFEKSLFNRPPG-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
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 cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 12839989) is cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is KNTFEKSLFNRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,16).
What are the key properties of cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 12839989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).