3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid

C7H12N2O3 — CID 20715929

IUPAC3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCN(C)CC1C(=O)NC1C(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(2)3-4-5(7(11)12)8-6(4)10/h4-5H,3H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyVBSIFRPBEVBQAC-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.25
Rot. Bonds3

About 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid

3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 20715929) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID20715929
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCN(C)CC1C(=O)NC1C(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(2)3-4-5(7(11)12)8-6(4)10/h4-5H,3H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyVBSIFRPBEVBQAC-UHFFFAOYSA-N
XLogP-1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetylasparagine
CID 99715
beta-L-Aspartylglycine
CID 302430
(2S)-4-oxoazetidine-2-carboxylic acid
CID 13469007
Val-Asn
CID 7020201
4-Oxoazetidine-2-carboxylic acid
CID 3488064
2-[(2-methylpropyl)amino]-3-[N-(2-methylpropyl)carbamoyl]propanoic acid
CID 2957472
2-Acetamido-4-amino-4-oxobutanoic acid
CID 78333
beta-Aspartylglycine
CID 99717
N2-Acetyl-D-asparagine
CID 117735
(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
CID 40532589
L-beta-aspartyl-L-alanine
CID 14284576
N,N,N~2~-Triethylasparagine
CID 34301

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid (CID 20715929) is 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid is CN(C)CC1C(=O)NC1C(=O)O.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VBSIFRPBEVBQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-9(2)3-4-5(7(11)12)8-6(4)10/h4-5H,3H2,1-2H3,(H,8,10)(H,11,12).
What are the key properties of 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid?
3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 20715929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).