methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H14N2O5 — CID 15288189

IUPACmethyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-2-4-10(5-3-9)15(18)19/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyPZTJLSUGGVTAFN-NSHDSACASA-N
MW278.26 g/mol
LogP1.26
Rot. Bonds4

About methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 15288189) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID15288189
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-2-4-10(5-3-9)15(18)19/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyPZTJLSUGGVTAFN-NSHDSACASA-N
XLogP1.26
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 15288189) is methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is PZTJLSUGGVTAFN-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)11-6-7-12(16)14(11)8-9-2-4-10(5-3-9)15(18)19/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 15288189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).