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

C16H23NO4 — CID 134969946

IUPAC1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2[C@@H](C(O)CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-13-9-17(8-11-6-4-3-5-7-11)14(12(19)10-18)15(13)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12?,13-,14-,15-/m1/s1
InChIKeyOAAIPVBJEDNNJH-KBUZWXASSA-N
MW293.36 g/mol
LogP0.74
Rot. Bonds4

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

1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (PubChem CID 134969946) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
PubChem CID134969946
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2[C@@H](C(O)CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-13-9-17(8-11-6-4-3-5-7-11)14(12(19)10-18)15(13)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12?,13-,14-,15-/m1/s1
InChIKeyOAAIPVBJEDNNJH-KBUZWXASSA-N
XLogP0.74
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
[(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
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
(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
(2S,3S,4R)-1-benzyl-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 14101285
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (CID 134969946) is 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is CC1(C)O[C@H]2[C@@H](C(O)CO)N(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The InChIKey is OAAIPVBJEDNNJH-KBUZWXASSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)20-13-9-17(8-11-6-4-3-5-7-11)14(12(19)10-18)15(13)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12?,13-,14-,15-/m1/s1.
What are the key properties of 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol has a molecular weight of 293.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 134969946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).