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

C26H42N2O3Si — CID 102068664

IUPAC3-[(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
SMILESC=CCN(CC=C)c1cccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1
InChIInChI=1S/C26H42N2O3Si/c1-10-15-28(16-11-2)20-14-12-13-19(17-20)22-24-23(30-26(6,7)31-24)21(27-22)18-29-32(8,9)25(3,4)5/h10-14,17,21-24,27H,1-2,15-16,18H2,3-9H3/t21-,22+,23-,24+/m1/s1
InChIKeyCMHHOOGYJNCIBD-QPXUXIHVSA-N
MW458.72 g/mol
LogP5.42
Rot. Bonds9

About 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

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 (PubChem CID 102068664) has the molecular formula C26H42N2O3Si and a molecular weight of 458.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID102068664
Molecular FormulaC26H42N2O3Si
Molecular Weight458.72 g/mol
Exact Mass458.30
IUPAC Name3-[(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
SMILESC=CCN(CC=C)c1cccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1
InChIInChI=1S/C26H42N2O3Si/c1-10-15-28(16-11-2)20-14-12-13-19(17-20)22-24-23(30-26(6,7)31-24)21(27-22)18-29-32(8,9)25(3,4)5/h10-14,17,21-24,27H,1-2,15-16,18H2,3-9H3/t21-,22+,23-,24+/m1/s1
InChIKeyCMHHOOGYJNCIBD-QPXUXIHVSA-N
XLogP5.42
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
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]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-[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
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
N-[[(3aR,4R,6aS)-2,2-dimethyl-3a-[(3-pyrrolidin-1-ylphenyl)methyl]-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]butanamide
CID 67196104
4-[[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]methyl]aniline
CID 24813266
[(1S)-1-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]-tert-butyl-dimethylsilane
CID 101178044

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC=C)c1cccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1.
What is the InChIKey of 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?
The InChIKey is CMHHOOGYJNCIBD-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H42N2O3Si/c1-10-15-28(16-11-2)20-14-12-13-19(17-20)22-24-23(30-26(6,7)31-24)21(27-22)18-29-32(8,9)25(3,4)5/h10-14,17,21-24,27H,1-2,15-16,18H2,3-9H3/t21-,22+,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.72 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102068664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).