cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C15H25NO4 — CID 134870768

IUPACcyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCC1=CCCCCC1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-13(17)19-11-12-8-6-4-5-7-9-12/h8H,4-7,9-11H2,1-3H3,(H,16,18)
InChIKeyCVXQMVOBCZVWQZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.94
Rot. Bonds4

About cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 134870768) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namecyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID134870768
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namecyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCC1=CCCCCC1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-13(17)19-11-12-8-6-4-5-7-9-12/h8H,4-7,9-11H2,1-3H3,(H,16,18)
InChIKeyCVXQMVOBCZVWQZ-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.94
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 cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 134870768) is cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OCC1=CCCCCC1.
What is the InChIKey of cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is CVXQMVOBCZVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-13(17)19-11-12-8-6-4-5-7-9-12/h8H,4-7,9-11H2,1-3H3,(H,16,18).
What are the key properties of cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 283.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-ylmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 134870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).