(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

C19H21N5O8 — CID 155099517

IUPAC(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCOC(=O)N[C@H](C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O8/c1-9(14-13(17(26)22-14)10(2)21-19(28)31-3)16(25)15(23-20)18(27)32-8-11-4-6-12(7-5-11)24(29)30/h4-7,9-10,13-14H,8H2,1-3H3,(H,21,28)(H,22,26)/t9?,10-,13-,14-/m1/s1
InChIKeyWPRRVYFMGHLISC-KKUMGRFKSA-N
MW447.40 g/mol
LogP0.37
Rot. Bonds9

About (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (PubChem CID 155099517) has the molecular formula C19H21N5O8 and a molecular weight of 447.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
PubChem CID155099517
Molecular FormulaC19H21N5O8
Molecular Weight447.40 g/mol
Exact Mass447.14
IUPAC Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCOC(=O)N[C@H](C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O8/c1-9(14-13(17(26)22-14)10(2)21-19(28)31-3)16(25)15(23-20)18(27)32-8-11-4-6-12(7-5-11)24(29)30/h4-7,9-10,13-14H,8H2,1-3H3,(H,21,28)(H,22,26)/t9?,10-,13-,14-/m1/s1
InChIKeyWPRRVYFMGHLISC-KKUMGRFKSA-N
XLogP0.37
TPSA190.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
CID 155613610
(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 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(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 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid
CID 175279333
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (CID 155099517) is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is COC(=O)N[C@H](C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The InChIKey is WPRRVYFMGHLISC-KKUMGRFKSA-N. The full InChI is InChI=1S/C19H21N5O8/c1-9(14-13(17(26)22-14)10(2)21-19(28)31-3)16(25)15(23-20)18(27)32-8-11-4-6-12(7-5-11)24(29)30/h4-7,9-10,13-14H,8H2,1-3H3,(H,21,28)(H,22,26)/t9?,10-,13-,14-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate has a molecular weight of 447.40 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is sourced from PubChem (CID 155099517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).