1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

C13H22N4O4 — CID 107438078

IUPAC1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCCN1CCC(CNC(=O)N2CC(=O)NCC2C(=O)O)C1
InChIInChI=1S/C13H22N4O4/c1-2-16-4-3-9(7-16)5-15-13(21)17-8-11(18)14-6-10(17)12(19)20/h9-10H,2-8H2,1H3,(H,14,18)(H,15,21)(H,19,20)
InChIKeyALHPWWJBIXJYLU-UHFFFAOYSA-N
MW298.34 g/mol
LogP-1.08
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438078) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438078
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCCN1CCC(CNC(=O)N2CC(=O)NCC2C(=O)O)C1
InChIInChI=1S/C13H22N4O4/c1-2-16-4-3-9(7-16)5-15-13(21)17-8-11(18)14-6-10(17)12(19)20/h9-10H,2-8H2,1H3,(H,14,18)(H,15,21)(H,19,20)
InChIKeyALHPWWJBIXJYLU-UHFFFAOYSA-N
XLogP-1.08
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437712
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78983705
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780560
1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071372
1-(2-cyclopropylpropan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 114111615
1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107439289
1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-(hexan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107438610
2-[1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]piperidin-2-yl]acetic acid
CID 61203983
5-oxo-1-(2,3,3-trimethylbutylcarbamoyl)piperazine-2-carboxylic acid
CID 107439163
1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107439258
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438078) is 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is CCN1CCC(CNC(=O)N2CC(=O)NCC2C(=O)O)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is ALHPWWJBIXJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-2-16-4-3-9(7-16)5-15-13(21)17-8-11(18)14-6-10(17)12(19)20/h9-10H,2-8H2,1H3,(H,14,18)(H,15,21)(H,19,20).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).