tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate

C14H20O2 — CID 15537183

IUPACtert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C14H20O2/c1-14(2,3)16-13(15)12-9-10-6-4-5-7-11(12)8-10/h4-7,10-12H,8-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyDVGSXNOAHFESQJ-TUAOUCFPSA-N
MW220.31 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate

tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 15537183) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID15537183
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nametert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C14H20O2/c1-14(2,3)16-13(15)12-9-10-6-4-5-7-11(12)8-10/h4-7,10-12H,8-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyDVGSXNOAHFESQJ-TUAOUCFPSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1-methylcyclopentyl ester
CID 21960938
Citrinovirin
CID 156581283
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
tert-Butyl 5-Norbornene-2-carboxylate
CID 134689799
ethyl (1R,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250182
3-Trifluoromethyl-bicyclo[2.2.1]hept-5-ene-2 carboxylic acid tert-butyl ester
CID 21946943
Tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58818741
Tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805805
Tert-butyl 3-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805806
Tert-butyl bicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 13979882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 15537183) is tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is DVGSXNOAHFESQJ-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(2,3)16-13(15)12-9-10-6-4-5-7-11(12)8-10/h4-7,10-12H,8-9H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 15537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).