azetidine-3-carboxylate;tert-butylazanium

C8H18N2O2 — CID 162190056

IUPACazetidine-3-carboxylate;tert-butylazanium
SMILESCC(C)(C)[NH3+].O=C([O-])C1CNC1
InChIInChI=1S/C4H7NO2.C4H11N/c6-4(7)3-1-5-2-3;1-4(2,3)5/h3,5H,1-2H2,(H,6,7);5H2,1-3H3
InChIKeyZQEGQJOXWXEHJA-UHFFFAOYSA-N
MW174.24 g/mol
LogP-2.02
Rot. Bonds1

About azetidine-3-carboxylate;tert-butylazanium

azetidine-3-carboxylate;tert-butylazanium (PubChem CID 162190056) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is azetidine-3-carboxylate;tert-butylazanium.

Molecular Properties

Compound Nameazetidine-3-carboxylate;tert-butylazanium
PubChem CID162190056
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nameazetidine-3-carboxylate;tert-butylazanium
SMILESCC(C)(C)[NH3+].O=C([O-])C1CNC1
InChIInChI=1S/C4H7NO2.C4H11N/c6-4(7)3-1-5-2-3;1-4(2,3)5/h3,5H,1-2H2,(H,6,7);5H2,1-3H3
InChIKeyZQEGQJOXWXEHJA-UHFFFAOYSA-N
XLogP-2.02
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azetidine-3-carboxylate
CID 19814779
azetidine-3-carbonyl chloride
CID 154252527
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
N-(1-amino-2-methylpropan-2-yl)azetidine-3-carboxamide
CID 130616999
N,N-dimethylazetidine-3-carboxamide;hydrochloride
CID 53308702
3-(2,4,4-trimethylpent-2-en-3-yl)azetidine
CID 139460277
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
(2R)-2-azaniumyl-2-cyclopropylpropanoate
CID 6993890
trisodium;cyclopropanecarboxylate
CID 141381064
azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
CID 163546448
azetidine-3-carbonyl azetidine-3-carboxylate
CID 57199777
5-(2,2-dimethylpropanoyl)piperidine-3-carbonitrile
CID 176833615

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carboxylate;tert-butylazanium?
The IUPAC name of azetidine-3-carboxylate;tert-butylazanium (CID 162190056) is azetidine-3-carboxylate;tert-butylazanium.
What is the SMILES notation for azetidine-3-carboxylate;tert-butylazanium?
The canonical SMILES for azetidine-3-carboxylate;tert-butylazanium is CC(C)(C)[NH3+].O=C([O-])C1CNC1.
What is the InChIKey of azetidine-3-carboxylate;tert-butylazanium?
The InChIKey is ZQEGQJOXWXEHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C4H11N/c6-4(7)3-1-5-2-3;1-4(2,3)5/h3,5H,1-2H2,(H,6,7);5H2,1-3H3.
What are the key properties of azetidine-3-carboxylate;tert-butylazanium?
azetidine-3-carboxylate;tert-butylazanium has a molecular weight of 174.24 g/mol, XLogP of -2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carboxylate;tert-butylazanium is sourced from PubChem (CID 162190056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).