tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C24H41N3O6Si — CID 90176326

IUPACtert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41N3O6Si/c1-22(2,3)33-21(29)27-15(13-30-34(9,10)23(4,5)6)18-19(32-24(7,8)31-18)17(27)14-11-12-16(25)26-20(14)28/h11-12,15,17-19H,13H2,1-10H3,(H3,25,26,28)/t15-,17?,18-,19+/m1/s1
InChIKeyFCQPHEBYWYWIDP-BPIHKTFHSA-N
MW495.69 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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 90176326) has the molecular formula C24H41N3O6Si and a molecular weight of 495.69 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90176326
Molecular FormulaC24H41N3O6Si
Molecular Weight495.69 g/mol
Exact Mass495.28
IUPAC Nametert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41N3O6Si/c1-22(2,3)33-21(29)27-15(13-30-34(9,10)23(4,5)6)18-19(32-24(7,8)31-18)17(27)14-11-12-16(25)26-20(14)28/h11-12,15,17-19H,13H2,1-10H3,(H3,25,26,28)/t15-,17?,18-,19+/m1/s1
InChIKeyFCQPHEBYWYWIDP-BPIHKTFHSA-N
XLogP4.16
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158115
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
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CID 90158463
tert-butyl (3aS,4S,6R,6aR)-4-(2-hydroxy-6-oxo-1H-pyridin-3-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 130443413
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CID 11487580
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CID 45358733
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CID 58488231
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CID 126625727
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CID 56934619
tert-butyl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90008554
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
1-O-benzyl 2-O-ethyl 4-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-aminopyrrole-1,2-dicarboxylate
CID 170851385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90176326) is tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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 FCQPHEBYWYWIDP-BPIHKTFHSA-N. The full InChI is InChI=1S/C24H41N3O6Si/c1-22(2,3)33-21(29)27-15(13-30-34(9,10)23(4,5)6)18-19(32-24(7,8)31-18)17(27)14-11-12-16(25)26-20(14)28/h11-12,15,17-19H,13H2,1-10H3,(H3,25,26,28)/t15-,17?,18-,19+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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 495.69 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-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 90176326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).