[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury

C24H31F3HgN2O7 — CID 16687109

IUPAC[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury
SMILESCC(C)(C)OC(=O)N1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H](C[Hg]OC(=O)C(F)(F)F)C[C@H]2OC1(C)C
InChIInChI=1S/C22H31N2O5.C2HF3O2.Hg/c1-15-12-18-17(24(22(5,6)28-18)20(26)29-21(2,3)4)13-23(15)19(25)27-14-16-10-8-7-9-11-16;3-2(4,5)1(6)7;/h7-11,15,17-18H,1,12-14H2,2-6H3;(H,6,7);/q;;+1/p-1/t15-,17-,18+;;/m0../s1
InChIKeyODQBMQIJLZHDHM-UNFNSRGRSA-M
MW717.10 g/mol
LogP4.66
Rot. Bonds5

About [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury

[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16687109) has the molecular formula C24H31F3HgN2O7 and a molecular weight of 717.10 g/mol. Its IUPAC name is [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16687109
Molecular FormulaC24H31F3HgN2O7
Molecular Weight717.10 g/mol
Exact Mass718.18
IUPAC Name[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury
SMILESCC(C)(C)OC(=O)N1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H](C[Hg]OC(=O)C(F)(F)F)C[C@H]2OC1(C)C
InChIInChI=1S/C22H31N2O5.C2HF3O2.Hg/c1-15-12-18-17(24(22(5,6)28-18)20(26)29-21(2,3)4)13-23(15)19(25)27-14-16-10-8-7-9-11-16;3-2(4,5)1(6)7;/h7-11,15,17-18H,1,12-14H2,2-6H3;(H,6,7);/q;;+1/p-1/t15-,17-,18+;;/m0../s1
InChIKeyODQBMQIJLZHDHM-UNFNSRGRSA-M
XLogP4.66
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.10
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury with MolForge

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Related Compounds

5-O-benzyl 3-O-tert-butyl (3aS,6R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 10574150
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate
CID 10719531
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury (CID 16687109) is [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury is CC(C)(C)OC(=O)N1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H](C[Hg]OC(=O)C(F)(F)F)C[C@H]2OC1(C)C.
What is the InChIKey of [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is ODQBMQIJLZHDHM-UNFNSRGRSA-M. The full InChI is InChI=1S/C22H31N2O5.C2HF3O2.Hg/c1-15-12-18-17(24(22(5,6)28-18)20(26)29-21(2,3)4)13-23(15)19(25)27-14-16-10-8-7-9-11-16;3-2(4,5)1(6)7;/h7-11,15,17-18H,1,12-14H2,2-6H3;(H,6,7);/q;;+1/p-1/t15-,17-,18+;;/m0../s1.
What are the key properties of [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury?
[(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 717.10 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aR)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-6-yl]methyl-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).