1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C13H21N3O5 — CID 107438774

IUPAC1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CC1CCOCC1)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H21N3O5/c1-15(7-9-2-4-21-5-3-9)13(20)16-8-11(17)14-6-10(16)12(18)19/h9-10H,2-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyLTUMNNCZSQJLDG-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.65
Rot. Bonds3

About 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438774) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438774
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CC1CCOCC1)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H21N3O5/c1-15(7-9-2-4-21-5-3-9)13(20)16-8-11(17)14-6-10(16)12(18)19/h9-10H,2-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyLTUMNNCZSQJLDG-UHFFFAOYSA-N
XLogP-0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107439416
1-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437605
1-[2-(dimethylamino)ethyl-propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438570
2-methyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 106744317
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-(morpholin-4-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107439148
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944
1-(2-methylpropoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435066
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781
1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106039103
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
CID 107438597

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438774) is 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is CN(CC1CCOCC1)C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is LTUMNNCZSQJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-15(7-9-2-4-21-5-3-9)13(20)16-8-11(17)14-6-10(16)12(18)19/h9-10H,2-8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).