[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate

C19H17ClN2O5 — CID 7696638

IUPAC[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN2O5/c20-16-9-8-14(22(25)26)12-15(16)19(24)27-17(13-6-2-1-3-7-13)18(23)21-10-4-5-11-21/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m1/s1
InChIKeyAYWMHSRAJKEWPA-QGZVFWFLSA-N
MW388.81 g/mol
LogP3.77
Rot. Bonds5

About [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate

[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate (PubChem CID 7696638) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
PubChem CID7696638
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN2O5/c20-16-9-8-14(22(25)26)12-15(16)19(24)27-17(13-6-2-1-3-7-13)18(23)21-10-4-5-11-21/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m1/s1
InChIKeyAYWMHSRAJKEWPA-QGZVFWFLSA-N
XLogP3.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 55390874
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dichlorobenzoate
CID 7699428
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate
CID 7699910
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-chloro-2-hydroxybenzoate
CID 7715690
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-chlorobenzoate
CID 7697298
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7602785
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 97014651
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
CID 7699703

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate (CID 7696638) is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate is O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is AYWMHSRAJKEWPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c20-16-9-8-14(22(25)26)12-15(16)19(24)27-17(13-6-2-1-3-7-13)18(23)21-10-4-5-11-21/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate?
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 388.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).