methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate

C13H15N3O5 — CID 168659494

IUPACmethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H15N3O5/c1-21-13(18)10-3-2-9(16(19)20)5-11(10)15-7-8(6-14)4-12(15)17/h2-3,5,8H,4,6-7,14H2,1H3
InChIKeyWPDPODQQVPRDQJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.69
Rot. Bonds4

About methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate (PubChem CID 168659494) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
PubChem CID168659494
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H15N3O5/c1-21-13(18)10-3-2-9(16(19)20)5-11(10)15-7-8(6-14)4-12(15)17/h2-3,5,8H,4,6-7,14H2,1H3
InChIKeyWPDPODQQVPRDQJ-UHFFFAOYSA-N
XLogP0.69
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate (CID 168659494) is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1N1CC(CN)CC1=O.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate?
The InChIKey is WPDPODQQVPRDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-13(18)10-3-2-9(16(19)20)5-11(10)15-7-8(6-14)4-12(15)17/h2-3,5,8H,4,6-7,14H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate?
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate has a molecular weight of 293.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate is sourced from PubChem (CID 168659494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).