tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate

C14H21NO2 — CID 156851267

IUPACtert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
SMILESCC(C)(C)OC(=O)CNCC1=CC2CC2C=C1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-15-8-10-4-5-11-7-12(11)6-10/h4-6,11-12,15H,7-9H2,1-3H3
InChIKeyZKYIBLDJMXURQL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate

tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate (PubChem CID 156851267) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
PubChem CID156851267
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
SMILESCC(C)(C)OC(=O)CNCC1=CC2CC2C=C1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-15-8-10-4-5-11-7-12(11)6-10/h4-6,11-12,15H,7-9H2,1-3H3
InChIKeyZKYIBLDJMXURQL-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate?
The IUPAC name of tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate (CID 156851267) is tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate.
What is the SMILES notation for tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate?
The canonical SMILES for tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate is CC(C)(C)OC(=O)CNCC1=CC2CC2C=C1.
What is the InChIKey of tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate?
The InChIKey is ZKYIBLDJMXURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-15-8-10-4-5-11-7-12(11)6-10/h4-6,11-12,15H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate?
tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate has a molecular weight of 235.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate is sourced from PubChem (CID 156851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).