(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C23H22IN3O7 — CID 20512650

IUPAC(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(C)=O)C1I.c1cc2cc(c1)O2
InChIInChI=1S/C17H18IN3O6.C6H4O/c1-9(2)14(20-15(18)13(16(20)23)19-10(3)22)17(24)27-8-11-4-6-12(7-5-11)21(25)26;1-2-5-4-6(3-1)7-5/h4-7,13-15H,1,8H2,2-3H3,(H,19,22);1-4H
InChIKeyGOZGNILFALMIDL-UHFFFAOYSA-N
MW579.35 g/mol
LogP3.48
Rot. Bonds7

About (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 20512650) has the molecular formula C23H22IN3O7 and a molecular weight of 579.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID20512650
Molecular FormulaC23H22IN3O7
Molecular Weight579.35 g/mol
Exact Mass579.05
IUPAC Name(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(C)=O)C1I.c1cc2cc(c1)O2
InChIInChI=1S/C17H18IN3O6.C6H4O/c1-9(2)14(20-15(18)13(16(20)23)19-10(3)22)17(24)27-8-11-4-6-12(7-5-11)21(25)26;1-2-5-4-6(3-1)7-5/h4-7,13-15H,1,8H2,2-3H3,(H,19,22);1-4H
InChIKeyGOZGNILFALMIDL-UHFFFAOYSA-N
XLogP3.48
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 173423445
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
CID 13071358
(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 54149905
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88747261
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88791526
(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 149253390
(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 151725407
(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 20512650) is (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(C)=O)C1I.c1cc2cc(c1)O2.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is GOZGNILFALMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O6.C6H4O/c1-9(2)14(20-15(18)13(16(20)23)19-10(3)22)17(24)27-8-11-4-6-12(7-5-11)21(25)26;1-2-5-4-6(3-1)7-5/h4-7,13-15H,1,8H2,2-3H3,(H,19,22);1-4H.
What are the key properties of (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 579.35 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 20512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).