(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one

C13H14N2O4 — CID 102027090

IUPAC(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-19-11-7-12(16)14-13(11)10(8-15(17)18)9-5-3-2-4-6-9/h2-7,10,13H,8H2,1H3,(H,14,16)/t10-,13-/m1/s1
InChIKeyKZAQLMSCSUSHHI-ZWNOBZJWSA-N
MW262.26 g/mol
LogP1.08
Rot. Bonds5

About (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one

(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one (PubChem CID 102027090) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
PubChem CID102027090
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-19-11-7-12(16)14-13(11)10(8-15(17)18)9-5-3-2-4-6-9/h2-7,10,13H,8H2,1H3,(H,14,16)/t10-,13-/m1/s1
InChIKeyKZAQLMSCSUSHHI-ZWNOBZJWSA-N
XLogP1.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one?
The IUPAC name of (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one (CID 102027090) is (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one is COC1=CC(=O)N[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one?
The InChIKey is KZAQLMSCSUSHHI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-11-7-12(16)14-13(11)10(8-15(17)18)9-5-3-2-4-6-9/h2-7,10,13H,8H2,1H3,(H,14,16)/t10-,13-/m1/s1.
What are the key properties of (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one?
(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one has a molecular weight of 262.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 102027090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).