tert-butyl N-[[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]phenyl]methyl]carbamate

C26H44N2O5Si — CID 170851372

IUPACtert-butyl N-[[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]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C26H44N2O5Si/c1-24(2,3)33-23(29)27-15-17-11-13-18(14-12-17)20-22-21(31-26(7,8)32-22)19(28-20)16-30-34(9,10)25(4,5)6/h11-14,19-22,28H,15-16H2,1-10H3,(H,27,29)/t19-,20+,21-,22+/m1/s1
InChIKeyVNVPJRHBIAMIBC-MBDNFAEBSA-N
MW492.73 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl N-[[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]phenyl]methyl]carbamate

tert-butyl N-[[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]phenyl]methyl]carbamate (PubChem CID 170851372) has the molecular formula C26H44N2O5Si and a molecular weight of 492.73 g/mol. Its IUPAC name is tert-butyl N-[[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]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[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]phenyl]methyl]carbamate
PubChem CID170851372
Molecular FormulaC26H44N2O5Si
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Nametert-butyl N-[[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]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C26H44N2O5Si/c1-24(2,3)33-23(29)27-15-17-11-13-18(14-12-17)20-22-21(31-26(7,8)32-22)19(28-20)16-30-34(9,10)25(4,5)6/h11-14,19-22,28H,15-16H2,1-10H3,(H,27,29)/t19-,20+,21-,22+/m1/s1
InChIKeyVNVPJRHBIAMIBC-MBDNFAEBSA-N
XLogP5.27
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[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]phenyl]methyl]carbamate with MolForge

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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
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-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
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]benzonitrile
CID 170851373
tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304321
tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11454115
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate
CID 11466938
[(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
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-ethenylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 101562982
tert-butyl N-[[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethyl]carbamate
CID 102370620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[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]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[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]phenyl]methyl]carbamate (CID 170851372) is tert-butyl N-[[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]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[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]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[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]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of tert-butyl N-[[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]phenyl]methyl]carbamate?
The InChIKey is VNVPJRHBIAMIBC-MBDNFAEBSA-N. The full InChI is InChI=1S/C26H44N2O5Si/c1-24(2,3)33-23(29)27-15-17-11-13-18(14-12-17)20-22-21(31-26(7,8)32-22)19(28-20)16-30-34(9,10)25(4,5)6/h11-14,19-22,28H,15-16H2,1-10H3,(H,27,29)/t19-,20+,21-,22+/m1/s1.
What are the key properties of tert-butyl N-[[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]phenyl]methyl]carbamate?
tert-butyl N-[[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]phenyl]methyl]carbamate has a molecular weight of 492.73 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[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]phenyl]methyl]carbamate is sourced from PubChem (CID 170851372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).