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

C19H20N2O7S — CID 45267249

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H20N2O7S/c1-3-4-15(22)28-11(2)16-17(23)20-14(10-29-18(16)20)19(24)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,10-11,16,18H,3-4,9H2,1-2H3/t11-,16+,18+/m1/s1
InChIKeyPKHQQGMQVNXUPY-VOZBZGINSA-N
MW420.44 g/mol
LogP2.74
Rot. Bonds8

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

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45267249) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45267249
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H20N2O7S/c1-3-4-15(22)28-11(2)16-17(23)20-14(10-29-18(16)20)19(24)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,10-11,16,18H,3-4,9H2,1-2H3/t11-,16+,18+/m1/s1
InChIKeyPKHQQGMQVNXUPY-VOZBZGINSA-N
XLogP2.74
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45267249) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is PKHQQGMQVNXUPY-VOZBZGINSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-3-4-15(22)28-11(2)16-17(23)20-14(10-29-18(16)20)19(24)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,10-11,16,18H,3-4,9H2,1-2H3/t11-,16+,18+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45267249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).