(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H32N2O7S2Si — CID 10745019

IUPAC(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S(C)=O)S[C@H]12
InChIInChI=1S/C23H32N2O7S2Si/c1-8-16(32-35(6,7)23(2,3)4)17-19(26)24-18(22(34(5)30)33-20(17)24)21(27)31-13-14-9-11-15(12-10-14)25(28)29/h9-12,16-17,20H,8,13H2,1-7H3/t16-,17+,20+,34?/m0/s1
InChIKeyDFYHTZDIGMBLFW-VNMQLNNRSA-N
MW540.74 g/mol
LogP4.52
Rot. Bonds9

About (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10745019) has the molecular formula C23H32N2O7S2Si and a molecular weight of 540.74 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10745019
Molecular FormulaC23H32N2O7S2Si
Molecular Weight540.74 g/mol
Exact Mass540.14
IUPAC Name(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S(C)=O)S[C@H]12
InChIInChI=1S/C23H32N2O7S2Si/c1-8-16(32-35(6,7)23(2,3)4)17-19(26)24-18(22(34(5)30)33-20(17)24)21(27)31-13-14-9-11-15(12-10-14)25(28)29/h9-12,16-17,20H,8,13H2,1-7H3/t16-,17+,20+,34?/m0/s1
InChIKeyDFYHTZDIGMBLFW-VNMQLNNRSA-N
XLogP4.52
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.52
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-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10745019) is (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S(C)=O)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DFYHTZDIGMBLFW-VNMQLNNRSA-N. The full InChI is InChI=1S/C23H32N2O7S2Si/c1-8-16(32-35(6,7)23(2,3)4)17-19(26)24-18(22(34(5)30)33-20(17)24)21(27)31-13-14-9-11-15(12-10-14)25(28)29/h9-12,16-17,20H,8,13H2,1-7H3/t16-,17+,20+,34?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).