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

C16H21NO4 — CID 10661241

IUPAC[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2COC=O)O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-9-17(8-12-6-4-3-5-7-12)13(10-19-11-18)15(14)21-16/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyDIEQNXXJLHFBPI-SOUVJXGZSA-N
MW291.35 g/mol
LogP1.56
Rot. Bonds5

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

[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate (PubChem CID 10661241) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate.

Molecular Properties

Compound Name[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
PubChem CID10661241
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2COC=O)O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-9-17(8-12-6-4-3-5-7-12)13(10-19-11-18)15(14)21-16/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyDIEQNXXJLHFBPI-SOUVJXGZSA-N
XLogP1.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101249022
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10918491
(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064471
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
CID 123968798
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
CID 174872704

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate?
The IUPAC name of [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate (CID 10661241) is [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate.
What is the SMILES notation for [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate?
The canonical SMILES for [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate is CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2COC=O)O1.
What is the InChIKey of [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate?
The InChIKey is DIEQNXXJLHFBPI-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-14-9-17(8-12-6-4-3-5-7-12)13(10-19-11-18)15(14)21-16/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate?
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate has a molecular weight of 291.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate is sourced from PubChem (CID 10661241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).