(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H21N3O8S — CID 14127527

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)c1ccc(OC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1
InChIInChI=1S/C23H21N3O8S/c1-12(27)17-20(29)25-18(22(30)33-11-13-3-7-15(8-4-13)26(31)32)23(35-21(17)25)34-16-9-5-14(6-10-16)19(28)24-2/h3-10,12,17,21,27H,11H2,1-2H3,(H,24,28)/t12-,17+,21-/m1/s1
InChIKeyZZIMEYZTZPVJCV-LGZJRCCHSA-N
MW499.50 g/mol
LogP2.16
Rot. Bonds8

About (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14127527) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14127527
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)c1ccc(OC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1
InChIInChI=1S/C23H21N3O8S/c1-12(27)17-20(29)25-18(22(30)33-11-13-3-7-15(8-4-13)26(31)32)23(35-21(17)25)34-16-9-5-14(6-10-16)19(28)24-2/h3-10,12,17,21,27H,11H2,1-2H3,(H,24,28)/t12-,17+,21-/m1/s1
InChIKeyZZIMEYZTZPVJCV-LGZJRCCHSA-N
XLogP2.16
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14127527) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)c1ccc(OC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZZIMEYZTZPVJCV-LGZJRCCHSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-12(27)17-20(29)25-18(22(30)33-11-13-3-7-15(8-4-13)26(31)32)23(35-21(17)25)34-16-9-5-14(6-10-16)19(28)24-2/h3-10,12,17,21,27H,11H2,1-2H3,(H,24,28)/t12-,17+,21-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14127527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).