(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid

C6H8N2O2 — CID 146452830

IUPAC(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid
SMILESC[C@H]1[C@@H](C#N)CN1C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4-5(2-7)3-8(4)6(9)10/h4-5H,3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyCAWOAFKLZYDBCI-WHFBIAKZSA-N
MW140.14 g/mol
LogP0.51
Rot. Bonds

About (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid

(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid (PubChem CID 146452830) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid
PubChem CID146452830
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid
SMILESC[C@H]1[C@@H](C#N)CN1C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4-5(2-7)3-8(4)6(9)10/h4-5H,3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyCAWOAFKLZYDBCI-WHFBIAKZSA-N
XLogP0.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-acetamido-2-methylazetidine-1-carboxylic acid
CID 175481977
1-acetyl-4-methylpyrrolidine-3-carbonitrile
CID 155356325
7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 57319517
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
CID 90317127
6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile
CID 15937022
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 67971596
2-aminoaziridine-1-carboxylic acid
CID 154148433
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid
CID 175594227

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid (CID 146452830) is (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid is C[C@H]1[C@@H](C#N)CN1C(=O)O.
What is the InChIKey of (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid?
The InChIKey is CAWOAFKLZYDBCI-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4-5(2-7)3-8(4)6(9)10/h4-5H,3H2,1H3,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid?
(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 146452830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).