(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid

C9H15NO3 — CID 130184716

IUPAC(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)N1CC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3/c1-9(2,3)8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyUCMXSOWOFVYZII-LURJTMIESA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds1

About (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid

(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid (PubChem CID 130184716) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
PubChem CID130184716
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)N1CC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3/c1-9(2,3)8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyUCMXSOWOFVYZII-LURJTMIESA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 45080923
1-(2-amino-2-cyclopropylpropanoyl)pyrrolidine-2-carboxylic acid
CID 61157679
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127
1-(2-acetylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 58171936
(4R)-3-[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143191
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)piperidine-2-carboxylic acid
CID 66263390
(2S)-1-(3-amino-2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115426587
(2R)-1-(2-methyl-2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78955972
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
CID 64559553
1-(2,2-dimethylpropanoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60858063
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-2-carboxylic acid
CID 102557880

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid (CID 130184716) is (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid is CC(C)(C)C(=O)N1CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid?
The InChIKey is UCMXSOWOFVYZII-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid?
(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 130184716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).