(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate

C16H15N3O7 — CID 155229433

IUPAC(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
SMILES[H]/N=C(\C(=O)CC1NC(=O)C1C(C)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O7/c1-8(20)13-11(18-15(13)22)6-12(21)14(17)16(23)26-7-9-2-4-10(5-3-9)19(24)25/h2-5,11,13,17H,6-7H2,1H3,(H,18,22)/b17-14+
InChIKeyKTZMDVOIVHZSLW-SAPNQHFASA-N
MW361.31 g/mol
LogP0.32
Rot. Bonds8

About (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate

(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate (PubChem CID 155229433) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
PubChem CID155229433
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
SMILES[H]/N=C(\C(=O)CC1NC(=O)C1C(C)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O7/c1-8(20)13-11(18-15(13)22)6-12(21)14(17)16(23)26-7-9-2-4-10(5-3-9)19(24)25/h2-5,11,13,17H,6-7H2,1H3,(H,18,22)/b17-14+
InChIKeyKTZMDVOIVHZSLW-SAPNQHFASA-N
XLogP0.32
TPSA156.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid
CID 155229429
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate
CID 88518048
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate (CID 155229433) is (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate is [H]/N=C(\C(=O)CC1NC(=O)C1C(C)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate?
The InChIKey is KTZMDVOIVHZSLW-SAPNQHFASA-N. The full InChI is InChI=1S/C16H15N3O7/c1-8(20)13-11(18-15(13)22)6-12(21)14(17)16(23)26-7-9-2-4-10(5-3-9)19(24)25/h2-5,11,13,17H,6-7H2,1H3,(H,18,22)/b17-14+.
What are the key properties of (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate?
(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate has a molecular weight of 361.31 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate is sourced from PubChem (CID 155229433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).