2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid

C13H21N3O4 — CID 102891043

IUPAC2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C13H21N3O4/c1-9-10(12(18)19)4-7-16(9)13(20)15-6-3-5-14(2)11(17)8-15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyNXLZJAVOQGJOLN-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.07
Rot. Bonds1

About 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 102891043) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID102891043
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C13H21N3O4/c1-9-10(12(18)19)4-7-16(9)13(20)15-6-3-5-14(2)11(17)8-15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyNXLZJAVOQGJOLN-UHFFFAOYSA-N
XLogP0.07
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 102891043) is 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NXLZJAVOQGJOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9-10(12(18)19)4-7-16(9)13(20)15-6-3-5-14(2)11(17)8-15/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102891043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).