ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate

C19H30O4 — CID 129175515

IUPACditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)OC(C)(C)C)C2C3CCC(C3)C12
InChIInChI=1S/C19H30O4/c1-18(2,3)22-16(20)14-12-10-7-8-11(9-10)13(12)15(14)17(21)23-19(4,5)6/h10-15H,7-9H2,1-6H3
InChIKeyOAWVKXSCLOFPRR-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.58
Rot. Bonds2

About ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate

ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate (PubChem CID 129175515) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
PubChem CID129175515
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)OC(C)(C)C)C2C3CCC(C3)C12
InChIInChI=1S/C19H30O4/c1-18(2,3)22-16(20)14-12-10-7-8-11(9-10)13(12)15(14)17(21)23-19(4,5)6/h10-15H,7-9H2,1-6H3
InChIKeyOAWVKXSCLOFPRR-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate 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

tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 178194354
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 2-(3-tricyclo[3.2.1.02,4]octanylamino)propanoate
CID 114095991
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945

Frequently Asked Questions

What is the IUPAC name of ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The IUPAC name of ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate (CID 129175515) is ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate is CC(C)(C)OC(=O)C1C(C(=O)OC(C)(C)C)C2C3CCC(C3)C12.
What is the InChIKey of ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
The InChIKey is OAWVKXSCLOFPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-18(2,3)22-16(20)14-12-10-7-8-11(9-10)13(12)15(14)17(21)23-19(4,5)6/h10-15H,7-9H2,1-6H3.
What are the key properties of ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate?
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate is sourced from PubChem (CID 129175515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).