(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde

C15H19NO3 — CID 11230751

IUPAC(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@@H](C=O)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H19NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyGJPMPCVBAOCCPC-MCIONIFRSA-N
MW261.32 g/mol
LogP1.59
Rot. Bonds3

About (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde

(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde (PubChem CID 11230751) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
PubChem CID11230751
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@@H](C=O)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H19NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyGJPMPCVBAOCCPC-MCIONIFRSA-N
XLogP1.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde with MolForge

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Related Compounds

(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,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580
(3aR,4S,6R,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10612582
(3aS,4R,6R,6aR)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10660164
(3aS,4S,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10989425
(3aS,4S,6R,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134924161
(3aS,4R,6R,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134924651
(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134924652
(3aS,4R,6aR)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 177698840
(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10563636
(3aS,4S,5R,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10565360

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The IUPAC name of (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde (CID 11230751) is (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The canonical SMILES for (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde is CC1(C)O[C@H]2[C@@H](C=O)N(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The InChIKey is GJPMPCVBAOCCPC-MCIONIFRSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)18-13-9-16(12(10-17)14(13)19-15)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde is sourced from PubChem (CID 11230751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).