4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide

C29H39N3O7Si — CID 58597729

IUPAC4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C29H39N3O7Si/c1-18-25-24(17-37-40(7,8)29(2,3)4)39-31(26(25)28(34)38-18)16-19-10-9-11-20(14-19)22-13-12-21(27(33)30(5)6)15-23(22)32(35)36/h9-15,18,24-26H,16-17H2,1-8H3/t18-,24-,25+,26-/m0/s1
InChIKeyLMZWJWQURQBFCL-JPTIVFSVSA-N
MW569.73 g/mol
LogP5.03
Rot. Bonds8

About 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide

4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide (PubChem CID 58597729) has the molecular formula C29H39N3O7Si and a molecular weight of 569.73 g/mol. Its IUPAC name is 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide
PubChem CID58597729
Molecular FormulaC29H39N3O7Si
Molecular Weight569.73 g/mol
Exact Mass569.26
IUPAC Name4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C29H39N3O7Si/c1-18-25-24(17-37-40(7,8)29(2,3)4)39-31(26(25)28(34)38-18)16-19-10-9-11-20(14-19)22-13-12-21(27(33)30(5)6)15-23(22)32(35)36/h9-15,18,24-26H,16-17H2,1-8H3/t18-,24-,25+,26-/m0/s1
InChIKeyLMZWJWQURQBFCL-JPTIVFSVSA-N
XLogP5.03
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide (CID 58597729) is 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide is C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is LMZWJWQURQBFCL-JPTIVFSVSA-N. The full InChI is InChI=1S/C29H39N3O7Si/c1-18-25-24(17-37-40(7,8)29(2,3)4)39-31(26(25)28(34)38-18)16-19-10-9-11-20(14-19)22-13-12-21(27(33)30(5)6)15-23(22)32(35)36/h9-15,18,24-26H,16-17H2,1-8H3/t18-,24-,25+,26-/m0/s1.
What are the key properties of 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide?
4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 569.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 58597729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).