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

C17H25NO3 — CID 135027963

IUPAC2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CCO)N1Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12-15-16(21-17(2,3)20-15)14(9-10-19)18(12)11-13-7-5-4-6-8-13/h4-8,12,14-16,19H,9-11H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyKZHXZYUOONTIIX-BVUBDWEXSA-N
MW291.39 g/mol
LogP2.16
Rot. Bonds4

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

2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol (PubChem CID 135027963) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol.

Molecular Properties

Compound Name2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol
PubChem CID135027963
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CCO)N1Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12-15-16(21-17(2,3)20-15)14(9-10-19)18(12)11-13-7-5-4-6-8-13/h4-8,12,14-16,19H,9-11H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyKZHXZYUOONTIIX-BVUBDWEXSA-N
XLogP2.16
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol with MolForge

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Related Compounds

[(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
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
CID 70311629
(2R,3S,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
CID 70316222
(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
CID 70319477
2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
CID 70320446
[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175200182

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol?
The IUPAC name of 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol (CID 135027963) is 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol.
What is the SMILES notation for 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol?
The canonical SMILES for 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CCO)N1Cc1ccccc1.
What is the InChIKey of 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol?
The InChIKey is KZHXZYUOONTIIX-BVUBDWEXSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-15-16(21-17(2,3)20-15)14(9-10-19)18(12)11-13-7-5-4-6-8-13/h4-8,12,14-16,19H,9-11H2,1-3H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol?
2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol has a molecular weight of 291.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol is sourced from PubChem (CID 135027963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).