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

C18H18N2O7S — CID 45269845

IUPAC(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C18H18N2O7S/c1-3-14(21)27-10(2)15-16(22)19-13(9-28-17(15)19)18(23)26-8-11-4-6-12(7-5-11)20(24)25/h4-7,9-10,15,17H,3,8H2,1-2H3/t10-,15+,17+/m1/s1
InChIKeyGABZWIRTOIOBLO-PHEKWQANSA-N
MW406.42 g/mol
LogP2.35
Rot. Bonds7

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

(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45269845) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45269845
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C18H18N2O7S/c1-3-14(21)27-10(2)15-16(22)19-13(9-28-17(15)19)18(23)26-8-11-4-6-12(7-5-11)20(24)25/h4-7,9-10,15,17H,3,8H2,1-2H3/t10-,15+,17+/m1/s1
InChIKeyGABZWIRTOIOBLO-PHEKWQANSA-N
XLogP2.35
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.35
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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Related Compounds

(4-nitrophenyl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 29921469
(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
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45268106
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45269831
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45269832
(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
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270662
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamido-3-methylbutanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270663
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-acetyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270671
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methylpropanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45271431
(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-(propan-2-ylcarbamoyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45271432
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45271478

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45269845) is (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC(=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)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GABZWIRTOIOBLO-PHEKWQANSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-3-14(21)27-10(2)15-16(22)19-13(9-28-17(15)19)18(23)26-8-11-4-6-12(7-5-11)20(24)25/h4-7,9-10,15,17H,3,8H2,1-2H3/t10-,15+,17+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 2.35, 7 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)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45269845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).