2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid

C11H17N3O4 — CID 65363505

IUPAC2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)N2CCCNC(=O)C2)C1
InChIInChI=1S/C11H17N3O4/c15-9-7-13(3-1-2-12-9)11(18)14-5-8(6-14)4-10(16)17/h8H,1-7H2,(H,12,15)(H,16,17)
InChIKeyYCUJTVCCRTYRLA-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.67
Rot. Bonds2

About 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid

2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 65363505) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
PubChem CID65363505
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)N2CCCNC(=O)C2)C1
InChIInChI=1S/C11H17N3O4/c15-9-7-13(3-1-2-12-9)11(18)14-5-8(6-14)4-10(16)17/h8H,1-7H2,(H,12,15)(H,16,17)
InChIKeyYCUJTVCCRTYRLA-UHFFFAOYSA-N
XLogP-0.67
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopentyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 65363951
2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 79256938
2-[1-(3-oxopiperazine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61182335
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824824
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 106670818
2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid
CID 64616839
2-[1-(3,5-dimethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64616809
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 65364098
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364140
2-[1-(2,6-dimethylmorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618204
2-[1-(thiomorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid (CID 65363505) is 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)N2CCCNC(=O)C2)C1.
What is the InChIKey of 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is YCUJTVCCRTYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c15-9-7-13(3-1-2-12-9)11(18)14-5-8(6-14)4-10(16)17/h8H,1-7H2,(H,12,15)(H,16,17).
What are the key properties of 2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 255.27 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 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)azetidin-3-yl]acetic acid is sourced from PubChem (CID 65363505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).