(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C15H21NO3 — CID 11777544

IUPAC(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2)18-13-11(8-12(17)14(13)19-15)16-9-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyVVMMFABIROZGIY-ZOBORPQBSA-N
MW263.34 g/mol
LogP1.43
Rot. Bonds3

About (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 11777544) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID11777544
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2)18-13-11(8-12(17)14(13)19-15)16-9-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyVVMMFABIROZGIY-ZOBORPQBSA-N
XLogP1.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 11777544) is (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NCc1ccccc1.
What is the InChIKey of (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is VVMMFABIROZGIY-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)18-13-11(8-12(17)14(13)19-15)16-9-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 263.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 11777544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).