(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C22H27NO2Se — CID 16752204

IUPAC(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C22H27NO2Se/c1-16(17-10-6-4-7-11-17)23-14-20-21(25-22(2,3)24-20)19(23)15-26-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20+,21-/m1/s1
InChIKeyKMJKAHNKJOGALX-MBPVOVBZSA-N
MW416.42 g/mol
LogP3.40
Rot. Bonds5

About (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 16752204) has the molecular formula C22H27NO2Se and a molecular weight of 416.42 g/mol. Its IUPAC name is (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID16752204
Molecular FormulaC22H27NO2Se
Molecular Weight416.42 g/mol
Exact Mass417.12
IUPAC Name(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C22H27NO2Se/c1-16(17-10-6-4-7-11-17)23-14-20-21(25-22(2,3)24-20)19(23)15-26-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20+,21-/m1/s1
InChIKeyKMJKAHNKJOGALX-MBPVOVBZSA-N
XLogP3.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(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
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
(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,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 23635083
N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
CID 42642787
(3aS,4R,6S,6aR)-6-(azidomethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
CID 44155918

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 16752204) is (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is C[C@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C[Se]c1ccccc1.
What is the InChIKey of (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is KMJKAHNKJOGALX-MBPVOVBZSA-N. The full InChI is InChI=1S/C22H27NO2Se/c1-16(17-10-6-4-7-11-17)23-14-20-21(25-22(2,3)24-20)19(23)15-26-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20+,21-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 416.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 16752204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).