1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid

C9H13NO5 — CID 21319454

IUPAC1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid
SMILESCC(CC(=O)O)C(=O)N1CCC1C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(4-7(11)12)8(13)10-3-2-6(10)9(14)15/h5-6H,2-4H2,1H3,(H,11,12)(H,14,15)
InChIKeySXSMEJAUUHBVLV-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.22
Rot. Bonds4

About 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid

1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid (PubChem CID 21319454) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid
PubChem CID21319454
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid
SMILESCC(CC(=O)O)C(=O)N1CCC1C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(4-7(11)12)8(13)10-3-2-6(10)9(14)15/h5-6H,2-4H2,1H3,(H,11,12)(H,14,15)
InChIKeySXSMEJAUUHBVLV-UHFFFAOYSA-N
XLogP-0.22
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid
CID 3623886
(2R)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid
CID 7009128
(2S)-1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acid
CID 2734495
(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
CID 40532589
1-((Tert-butoxy)carbonyl)-3-methylazetidine-2-carboxylic acid
CID 67222802
rac-(2R,3S)-1-[(tert-butoxy)carbonyl]-3-methylazetidine-2-carboxylic acid
CID 126721603
N-succinyl l-valine
CID 2046817
N-succinyl-d-valine
CID 2046819
2-(2,5-Dioxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 2770224
1-acetylazetidine-2-carboxylic Acid
CID 10154107
(2S)-1-acetylazetidine-2-carboxylic acid
CID 55300456
1-(3-Carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid
CID 70571385

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid (CID 21319454) is 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid is CC(CC(=O)O)C(=O)N1CCC1C(=O)O.
What is the InChIKey of 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid?
The InChIKey is SXSMEJAUUHBVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(4-7(11)12)8(13)10-3-2-6(10)9(14)15/h5-6H,2-4H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid?
1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid has a molecular weight of 215.20 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-2-methylpropanoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 21319454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).