(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate

C6H8NO4- — CID 7157246

IUPAC(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate
SMILESO=C([O-])C[C@H]1C[NH2+][C@@H]1C(=O)[O-]
InChIInChI=1S/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,5-/m0/s1
InChIKeyFQUPICCTRPWMDZ-UCORVYFPSA-M
MW158.13 g/mol
LogP-4.56
Rot. Bonds3

About (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate

(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate (PubChem CID 7157246) has the molecular formula C6H8NO4- and a molecular weight of 158.13 g/mol. Its IUPAC name is (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate
PubChem CID7157246
Molecular FormulaC6H8NO4-
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Name(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate
SMILESO=C([O-])C[C@H]1C[NH2+][C@@H]1C(=O)[O-]
InChIInChI=1S/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,5-/m0/s1
InChIKeyFQUPICCTRPWMDZ-UCORVYFPSA-M
XLogP-4.56
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-4.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-(carboxylatomethyl)-5-oxooxolane-2-carboxylate
CID 7054787
cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076
2-(2-chloro-4-fluorocyclohexyl)acetate
CID 44557975
sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate
CID 23669706
(2S)-azetidin-1-ium-2-carboxylate
CID 11862171
indium(1+);propanoate
CID 101213769
4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 5238478
2-(2-oxocyclohexyl)acetate
CID 21196476
2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
CID 22214674
copper bis(2-(2-oxocyclohexyl)acetate)
CID 90449787
(2R,4S)-4-fluoropyrrolidin-1-ium-2-carboxylate
CID 7023049
2-[(1R,2R)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
CID 126961031

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate?
The IUPAC name of (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate (CID 7157246) is (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate is O=C([O-])C[C@H]1C[NH2+][C@@H]1C(=O)[O-].
What is the InChIKey of (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate?
The InChIKey is FQUPICCTRPWMDZ-UCORVYFPSA-M. The full InChI is InChI=1S/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,5-/m0/s1.
What are the key properties of (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate?
(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate has a molecular weight of 158.13 g/mol, XLogP of -4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate is sourced from PubChem (CID 7157246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).