[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C23H22N4O6 — CID 27310592

IUPAC[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCc1cc(NC(=O)[C@H](OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc2)no1
InChIInChI=1S/C23H22N4O6/c1-15-13-20(25-33-15)24-22(28)21(16-7-3-2-4-8-16)32-23(29)17-9-10-18(19(14-17)27(30)31)26-11-5-6-12-26/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,24,25,28)/t21-/m1/s1
InChIKeySWJAMWLBYBGVQK-OAQYLSRUSA-N
MW450.45 g/mol
LogP4.03
Rot. Bonds7

About [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 27310592) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID27310592
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCc1cc(NC(=O)[C@H](OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc2)no1
InChIInChI=1S/C23H22N4O6/c1-15-13-20(25-33-15)24-22(28)21(16-7-3-2-4-8-16)32-23(29)17-9-10-18(19(14-17)27(30)31)26-11-5-6-12-26/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,24,25,28)/t21-/m1/s1
InChIKeySWJAMWLBYBGVQK-OAQYLSRUSA-N
XLogP4.03
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-fluorobenzoate
CID 17415012
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate
CID 46644590
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 42922287
[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 26969472
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55449940
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24526812
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46645148
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7602785
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 40812379
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 40798708

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 27310592) is [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is Cc1cc(NC(=O)[C@H](OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc2)no1.
What is the InChIKey of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is SWJAMWLBYBGVQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-15-13-20(25-33-15)24-22(28)21(16-7-3-2-4-8-16)32-23(29)17-9-10-18(19(14-17)27(30)31)26-11-5-6-12-26/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,24,25,28)/t21-/m1/s1.
What are the key properties of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 450.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 27310592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).