(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine

C21H35NO4Si — CID 135029095

IUPAC(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(NCc1ccccc1)O[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17-18(26-21(4,5)25-17)19(24-16)22-13-15-11-9-8-10-12-15/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17+,18+,19?/m1/s1
InChIKeyNJDMMCGQVKPZLJ-CJPNDHRQSA-N
MW393.60 g/mol
LogP4.04
Rot. Bonds6

About (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine

(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine (PubChem CID 135029095) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine.

Molecular Properties

Compound Name(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
PubChem CID135029095
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Name(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(NCc1ccccc1)O[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17-18(26-21(4,5)25-17)19(24-16)22-13-15-11-9-8-10-12-15/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17+,18+,19?/m1/s1
InChIKeyNJDMMCGQVKPZLJ-CJPNDHRQSA-N
XLogP4.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine with MolForge

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Related Compounds

N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 135029149
[(3aS,4S,6R,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068660
(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 54756655
(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 102276966
4H-1,3-Dioxolo[4,5-c]pyrrole, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3aR,4R,6aS)-
CID 45358732
(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 58461545
(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 68590251
(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 68590338
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497
(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
CID 70835508

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The IUPAC name of (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine (CID 135029095) is (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine.
What is the SMILES notation for (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The canonical SMILES for (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine is CC1(C)O[C@@H]2[C@H](O1)C(NCc1ccccc1)O[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The InChIKey is NJDMMCGQVKPZLJ-CJPNDHRQSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17-18(26-21(4,5)25-17)19(24-16)22-13-15-11-9-8-10-12-15/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17+,18+,19?/m1/s1.
What are the key properties of (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
(3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine has a molecular weight of 393.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-N-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine is sourced from PubChem (CID 135029095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).