[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

C15H21NO3 — CID 10858312

IUPAC[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H21NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyAUVSIAZDYGROKK-MCIONIFRSA-N
MW263.34 g/mol
LogP1.38
Rot. Bonds3

About [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (PubChem CID 10858312) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
PubChem CID10858312
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H21NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyAUVSIAZDYGROKK-MCIONIFRSA-N
XLogP1.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The IUPAC name of [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (CID 10858312) is [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is CC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The InChIKey is AUVSIAZDYGROKK-MCIONIFRSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol has a molecular weight of 263.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is sourced from PubChem (CID 10858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).