2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid

C13H21N3O4 — CID 81162781

IUPAC2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)N2CCCNC(=O)C2)CCC1
InChIInChI=1S/C13H21N3O4/c17-10-8-16(6-2-5-14-10)12(20)15-9-13(3-1-4-13)7-11(18)19/h1-9H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyZJGWTCZCEDXDSH-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds4

About 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81162781) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81162781
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)N2CCCNC(=O)C2)CCC1
InChIInChI=1S/C13H21N3O4/c17-10-8-16(6-2-5-14-10)12(20)15-9-13(3-1-4-13)7-11(18)19/h1-9H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyZJGWTCZCEDXDSH-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid with MolForge

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Related Compounds

2-[1-[[(3-oxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81161942
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81157435
2-[1-[[(4-aminopiperidine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81162804
2-[1-[[(3-carbamoylpiperidine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81148975
3-[(3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 61182862
2-[1-[(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81155971
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 61183034
N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide
CID 77066466
2-[1-[[[4-(methoxymethyl)piperidine-1-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81156098
2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
CID 65363505

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid (CID 81162781) is 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)N2CCCNC(=O)C2)CCC1.
What is the InChIKey of 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is ZJGWTCZCEDXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c17-10-8-16(6-2-5-14-10)12(20)15-9-13(3-1-4-13)7-11(18)19/h1-9H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).