tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C31H50N2O5Si — CID 102068668

IUPACtert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CCN(CC=C)c1ccc([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H50N2O5Si/c1-13-19-32(20-14-2)23-17-15-22(16-18-23)25-27-26(36-31(9,10)37-27)24(21-35-39(11,12)30(6,7)8)33(25)28(34)38-29(3,4)5/h13-18,24-27H,1-2,19-21H2,3-12H3/t24-,25+,26-,27+/m1/s1
InChIKeyDSAGKGCLDQVGSF-RAVGUYNFSA-N
MW558.84 g/mol
LogP7.07
Rot. Bonds9

About tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102068668) has the molecular formula C31H50N2O5Si and a molecular weight of 558.84 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID102068668
Molecular FormulaC31H50N2O5Si
Molecular Weight558.84 g/mol
Exact Mass558.35
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CCN(CC=C)c1ccc([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H50N2O5Si/c1-13-19-32(20-14-2)23-17-15-22(16-18-23)25-27-26(36-31(9,10)37-27)24(21-35-39(11,12)30(6,7)8)33(25)28(34)38-29(3,4)5/h13-18,24-27H,1-2,19-21H2,3-12H3/t24-,25+,26-,27+/m1/s1
InChIKeyDSAGKGCLDQVGSF-RAVGUYNFSA-N
XLogP7.07
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 10591739
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
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
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]aniline
CID 102068665
tert-butyl (3aS,4S,6R,6aR)-4-[3-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068667
tert-butyl (3aS,4S,6R,6aR)-4-(3-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068669
tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068670
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(3-nitrophenyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068671
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(4-nitrophenyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068672
3-[4-[3-(2-methyl-1,3-dioxolane-2-yl)propyl]phenyl]-5(R)-methoxymethyl-2-oxazolidinone
CID 18646202
(5R)-3-[4-[3-(2-benzyl-1,3-dioxolan-2-yl)propyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 18646204

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102068668) is tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=CCN(CC=C)c1ccc([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is DSAGKGCLDQVGSF-RAVGUYNFSA-N. The full InChI is InChI=1S/C31H50N2O5Si/c1-13-19-32(20-14-2)23-17-15-22(16-18-23)25-27-26(36-31(9,10)37-27)24(21-35-39(11,12)30(6,7)8)33(25)28(34)38-29(3,4)5/h13-18,24-27H,1-2,19-21H2,3-12H3/t24-,25+,26-,27+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 558.84 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102068668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).