(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H26N4O10S — CID 88829509

About (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88829509) has the molecular formula C27H26N4O10S and a molecular weight of 598.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88829509
• Molecular Formula: C27H26N4O10S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.14
• IUPAC Name: (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cc1c(C)c(C)c2c(c1C)C(=O)N(C1C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)[C@](C)(CO[N+](=O)[O-])S[C@H]13)C2=O
• InChI: InChI=1S/C27H26N4O10S/c1-12-13(2)15(4)19-18(14(12)3)22(32)28(23(19)33)20-24(34)29-21(27(5,42-25(20)29)11-41-31(38)39)26(35)40-10-16-6-8-17(9-7-16)30(36)37/h6-9,20-21,25H,10-11H2,1-5H3/t20?,21?,25-,27+/m1/s1
• InChIKey: HPYRKPUKZKDKBD-YXUQEFPKSA-N
• XLogP: 2.79
• TPSA: 179.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88829509) is (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1c(C)c(C)c2c(c1C)C(=O)N(C1C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)[C@](C)(CO[N+](=O)[O-])S[C@H]13)C2=O.

What is the InChIKey of (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HPYRKPUKZKDKBD-YXUQEFPKSA-N. The full InChI is InChI=1S/C27H26N4O10S/c1-12-13(2)15(4)19-18(14(12)3)22(32)28(23(19)33)20-24(34)29-21(27(5,42-25(20)29)11-41-31(38)39)26(35)40-10-16-6-8-17(9-7-16)30(36)37/h6-9,20-21,25H,10-11H2,1-5H3/t20?,21?,25-,27+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 598.59 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88829509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).