4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid

C16H22N2O7 — CID 14129465

IUPAC4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
SMILESNCC1CC(=O)N(Cc2ccccc2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H16N2O.C4H6O6/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10;5-1(3(7)8)2(6)4(9)10/h1-5,11H,6-9,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGWYYAEOBJOZRTK-UHFFFAOYSA-N
MW354.36 g/mol
LogP-1.13
Rot. Bonds6

About 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid

4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid (PubChem CID 14129465) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
PubChem CID14129465
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
SMILESNCC1CC(=O)N(Cc2ccccc2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H16N2O.C4H6O6/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10;5-1(3(7)8)2(6)4(9)10/h1-5,11H,6-9,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGWYYAEOBJOZRTK-UHFFFAOYSA-N
XLogP-1.13
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(aminomethyl)-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168658985
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
benzyl N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]carbamate
CID 16919390
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(4-chlorophenyl)urea
CID 3025488
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]cyclopropanecarboxamide
CID 16919256
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
4-(aminomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168660316

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid (CID 14129465) is 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid is NCC1CC(=O)N(Cc2ccccc2)C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The InChIKey is GWYYAEOBJOZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C4H6O6/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10;5-1(3(7)8)2(6)4(9)10/h1-5,11H,6-9,13H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid has a molecular weight of 354.36 g/mol, XLogP of -1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 14129465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).