[(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

C20H32FNO3Si — CID 102068660

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C20H32FNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1
InChIKeySHAHYNGRJBZFIR-XDNAFOTISA-N
MW381.56 g/mol
LogP4.38
Rot. Bonds4

About [(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

[(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 (PubChem CID 102068660) has the molecular formula C20H32FNO3Si and a molecular weight of 381.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102068660
Molecular FormulaC20H32FNO3Si
Molecular Weight381.56 g/mol
Exact Mass381.21
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C20H32FNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1
InChIKeySHAHYNGRJBZFIR-XDNAFOTISA-N
XLogP4.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 69729246
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 23635083
(3aR,4S,6aS)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 101435587
(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
1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 11605398
(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 71812749
4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]aniline
CID 91987619
[(3aS,4S,6R,6aR)-4-(4-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068659
[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068661
4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline
CID 102068662
3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline
CID 102068664

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(F)cc1.
What is the InChIKey of [(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?
The InChIKey is SHAHYNGRJBZFIR-XDNAFOTISA-N. The full InChI is InChI=1S/C20H32FNO3Si/c1-19(2,3)26(6,7)23-12-15-17-18(25-20(4,5)24-17)16(22-15)13-8-10-14(21)11-9-13/h8-11,15-18,22H,12H2,1-7H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 381.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102068660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).