1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H18N2O9 — CID 154507171

IUPAC1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2C1O
InChIInChI=1S/C18H18N2O9/c1-9-15(19-13(16(9)22)7-14(19)21)17(23)28-10(2)29-18(24)27-8-11-3-5-12(6-4-11)20(25)26/h3-6,10,13,16,22H,7-8H2,1-2H3/t10?,13-,16?/m0/s1
InChIKeyMBFRSYOUUCQDQW-QCIACWGRSA-N
MW406.35 g/mol
LogP1.39
Rot. Bonds6

About 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154507171) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154507171
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2C1O
InChIInChI=1S/C18H18N2O9/c1-9-15(19-13(16(9)22)7-14(19)21)17(23)28-10(2)29-18(24)27-8-11-3-5-12(6-4-11)20(25)26/h3-6,10,13,16,22H,7-8H2,1-2H3/t10?,13-,16?/m0/s1
InChIKeyMBFRSYOUUCQDQW-QCIACWGRSA-N
XLogP1.39
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (5S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88729057
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715753
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715231
(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413451

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154507171) is 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2C1O.
What is the InChIKey of 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MBFRSYOUUCQDQW-QCIACWGRSA-N. The full InChI is InChI=1S/C18H18N2O9/c1-9-15(19-13(16(9)22)7-14(19)21)17(23)28-10(2)29-18(24)27-8-11-3-5-12(6-4-11)20(25)26/h3-6,10,13,16,22H,7-8H2,1-2H3/t10?,13-,16?/m0/s1.
What are the key properties of 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 406.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154507171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).