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

C19H27NO4 — CID 14101274

IUPAC(3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H27NO4/c1-18(2)21-12-15(23-18)16-17-14(22-19(3,4)24-17)11-20(16)10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16+,17-/m0/s1
InChIKeyFPPCQSGAIOZMJL-HZMVEIRTSA-N
MW333.43 g/mol
LogP2.54
Rot. Bonds3

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

(3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 14101274) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID14101274
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H27NO4/c1-18(2)21-12-15(23-18)16-17-14(22-19(3,4)24-17)11-20(16)10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16+,17-/m0/s1
InChIKeyFPPCQSGAIOZMJL-HZMVEIRTSA-N
XLogP2.54
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 14101274) is (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is FPPCQSGAIOZMJL-HZMVEIRTSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2)21-12-15(23-18)16-17-14(22-19(3,4)24-17)11-20(16)10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 333.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 14101274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).