methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate

C13H15N3O5 — CID 168659478

IUPACmethyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-21-13(18)9-2-3-10(11(5-9)16(19)20)15-7-8(6-14)4-12(15)17/h2-3,5,8H,4,6-7,14H2,1H3
InChIKeyNKZLSDQWRDNCNB-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.69
Rot. Bonds4

About methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate

methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate (PubChem CID 168659478) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
PubChem CID168659478
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Namemethyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-21-13(18)9-2-3-10(11(5-9)16(19)20)15-7-8(6-14)4-12(15)17/h2-3,5,8H,4,6-7,14H2,1H3
InChIKeyNKZLSDQWRDNCNB-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 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate (CID 168659478) is methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate?
The InChIKey is NKZLSDQWRDNCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-13(18)9-2-3-10(11(5-9)16(19)20)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 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-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 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 168659478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).