tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate

C13H22O4 — CID 134916602

IUPACtert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)8-6-9-10(7-8)16-13(4,5)15-9/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyRFYYUZWXOHNJCK-NXEZZACHSA-N
MW242.31 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate

tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 134916602) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID134916602
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)8-6-9-10(7-8)16-13(4,5)15-9/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyRFYYUZWXOHNJCK-NXEZZACHSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-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

Methyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 239217
tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
CID 134872770
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11391305
ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
CID 11673071
Ethyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 245433
methyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 10064335
methyl 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 12717271
methyl (3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 12717272
Ethyl 7-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 13089481
ethyl (7R,8S)-7-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 13089482

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (CID 134916602) is tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is CC(C)(C)OC(=O)C1C[C@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is RFYYUZWXOHNJCK-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)17-11(14)8-6-9-10(7-8)16-13(4,5)15-9/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 134916602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).