azetidine-3-carbonyl azetidine-3-carboxylate

C8H12N2O3 — CID 57199777

IUPACazetidine-3-carbonyl azetidine-3-carboxylate
SMILESO=C(OC(=O)C1CNC1)C1CNC1
InChIInChI=1S/C8H12N2O3/c11-7(5-1-9-2-5)13-8(12)6-3-10-4-6/h5-6,9-10H,1-4H2
InChIKeyOLJIWQJKLBRHDS-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.50
Rot. Bonds2

About azetidine-3-carbonyl azetidine-3-carboxylate

azetidine-3-carbonyl azetidine-3-carboxylate (PubChem CID 57199777) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is azetidine-3-carbonyl azetidine-3-carboxylate.

Molecular Properties

Compound Nameazetidine-3-carbonyl azetidine-3-carboxylate
PubChem CID57199777
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameazetidine-3-carbonyl azetidine-3-carboxylate
SMILESO=C(OC(=O)C1CNC1)C1CNC1
InChIInChI=1S/C8H12N2O3/c11-7(5-1-9-2-5)13-8(12)6-3-10-4-6/h5-6,9-10H,1-4H2
InChIKeyOLJIWQJKLBRHDS-UHFFFAOYSA-N
XLogP-1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl (3R)-5-methylpiperidine-3-carboxylate
CID 178133263
bis(azetidine-3-carboxylic acid);sulfuric acid
CID 175702403
azetidine-3-carboxylate
CID 19814779
azetidine-3-carbonyl chloride
CID 154252527
methyl 5-methylpiperidine-3-carboxylate;hydrochloride
CID 75464874
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
CID 158193834
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
1-(5-methylpiperidin-3-yl)propan-1-one
CID 130940115
1-[(3S,5R)-5-methylpiperidin-3-yl]ethanone
CID 178194792
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonyl azetidine-3-carboxylate?
The IUPAC name of azetidine-3-carbonyl azetidine-3-carboxylate (CID 57199777) is azetidine-3-carbonyl azetidine-3-carboxylate.
What is the SMILES notation for azetidine-3-carbonyl azetidine-3-carboxylate?
The canonical SMILES for azetidine-3-carbonyl azetidine-3-carboxylate is O=C(OC(=O)C1CNC1)C1CNC1.
What is the InChIKey of azetidine-3-carbonyl azetidine-3-carboxylate?
The InChIKey is OLJIWQJKLBRHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-7(5-1-9-2-5)13-8(12)6-3-10-4-6/h5-6,9-10H,1-4H2.
What are the key properties of azetidine-3-carbonyl azetidine-3-carboxylate?
azetidine-3-carbonyl azetidine-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carbonyl azetidine-3-carboxylate is sourced from PubChem (CID 57199777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).