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

C11H17N3O4 — CID 102890968

IUPAC1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CC(C(=O)O)C2)CC1=O
InChIInChI=1S/C11H17N3O4/c1-12-3-2-4-13(7-9(12)15)11(18)14-5-8(6-14)10(16)17/h8H,2-7H2,1H3,(H,16,17)
InChIKeyRRSPDUDAVMHFRY-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.71
Rot. Bonds1

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

1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid (PubChem CID 102890968) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid
PubChem CID102890968
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CC(C(=O)O)C2)CC1=O
InChIInChI=1S/C11H17N3O4/c1-12-3-2-4-13(7-9(12)15)11(18)14-5-8(6-14)10(16)17/h8H,2-7H2,1H3,(H,16,17)
InChIKeyRRSPDUDAVMHFRY-UHFFFAOYSA-N
XLogP-0.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763
2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 102891043
2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102891329
4-(4-methyl-3-oxopiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 64694555
2-[cyclopentyl-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 102891286
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
1-(1-methyl-2-oxopiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 119136731
4-(1-aminocyclohexanecarbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888896
2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 102891116
4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one
CID 102892860
1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107036798
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid (CID 102890968) is 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid is CN1CCCN(C(=O)N2CC(C(=O)O)C2)CC1=O.
What is the InChIKey of 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid?
The InChIKey is RRSPDUDAVMHFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-12-3-2-4-13(7-9(12)15)11(18)14-5-8(6-14)10(16)17/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid?
1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 102890968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).