(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate

C17H19N3O7 — CID 11003342

IUPAC(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
SMILES[H]/N=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C17H19N3O7/c1-8(14-12(9(2)21)16(23)19-14)15(22)13(18)17(24)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,8-9,12,14,18,21H,7H2,1-2H3,(H,19,23)/b18-13+/t8-,9-,12-,14-/m1/s1
InChIKeyGYKCSZJUAIOBNG-KGBKOFNNSA-N
MW377.35 g/mol
LogP0.36
Rot. Bonds8

About (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate

(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate (PubChem CID 11003342) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
PubChem CID11003342
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
SMILES[H]/N=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C17H19N3O7/c1-8(14-12(9(2)21)16(23)19-14)15(22)13(18)17(24)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,8-9,12,14,18,21H,7H2,1-2H3,(H,19,23)/b18-13+/t8-,9-,12-,14-/m1/s1
InChIKeyGYKCSZJUAIOBNG-KGBKOFNNSA-N
XLogP0.36
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
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

(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
CID 155229433
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid
CID 155229429
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
CID 56978604
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 175279310
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate (CID 11003342) is (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate is [H]/N=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate?
The InChIKey is GYKCSZJUAIOBNG-KGBKOFNNSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-8(14-12(9(2)21)16(23)19-14)15(22)13(18)17(24)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,8-9,12,14,18,21H,7H2,1-2H3,(H,19,23)/b18-13+/t8-,9-,12-,14-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate?
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate has a molecular weight of 377.35 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate is sourced from PubChem (CID 11003342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).