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

C14H21NO4 — CID 134872770

IUPACtert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)C[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C14H21NO4/c1-12(2,3)19-11(16)14(8-15)6-9-10(7-14)18-13(4,5)17-9/h9-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyJGIVZSVXHXDXBT-NXEZZACHSA-N
MW267.32 g/mol
LogP2.15
Rot. Bonds1

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

tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 134872770) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID134872770
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)C[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C14H21NO4/c1-12(2,3)19-11(16)14(8-15)6-9-10(7-14)18-13(4,5)17-9/h9-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyJGIVZSVXHXDXBT-NXEZZACHSA-N
XLogP2.15
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 134916602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (CID 134872770) is tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is CC(C)(C)OC(=O)C1(C#N)C[C@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is JGIVZSVXHXDXBT-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21NO4/c1-12(2,3)19-11(16)14(8-15)6-9-10(7-14)18-13(4,5)17-9/h9-10H,6-7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 134872770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).