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

C20H22N2O7S — CID 45270608

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)CC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C20H22N2O7S/c1-11(2)8-16(23)29-12(3)17-18(24)21-15(10-30-19(17)21)20(25)28-9-13-4-6-14(7-5-13)22(26)27/h4-7,10-12,17,19H,8-9H2,1-3H3/t12-,17+,19+/m1/s1
InChIKeyLPGZKGFSHYEZCM-LWLIDHTLSA-N
MW434.47 g/mol
LogP2.99
Rot. Bonds8

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

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45270608) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-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-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45270608
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)CC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C20H22N2O7S/c1-11(2)8-16(23)29-12(3)17-18(24)21-15(10-30-19(17)21)20(25)28-9-13-4-6-14(7-5-13)22(26)27/h4-7,10-12,17,19H,8-9H2,1-3H3/t12-,17+,19+/m1/s1
InChIKeyLPGZKGFSHYEZCM-LWLIDHTLSA-N
XLogP2.99
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.99
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-(3-methylbutanoyloxy)ethyl]-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-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45270608) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-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-(3-methylbutanoyloxy)ethyl]-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-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)CC(=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-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LPGZKGFSHYEZCM-LWLIDHTLSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-11(2)8-16(23)29-12(3)17-18(24)21-15(10-30-19(17)21)20(25)28-9-13-4-6-14(7-5-13)22(26)27/h4-7,10-12,17,19H,8-9H2,1-3H3/t12-,17+,19+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.99, 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-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45270608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).