2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid

C12H20N2O2 — CID 65254962

IUPAC2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C#N)CCCN1CC(CC(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-13)4-3-5-14-7-10(8-14)6-11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDCGWJNWCMYBEJZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds6

About 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid

2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid (PubChem CID 65254962) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
PubChem CID65254962
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C#N)CCCN1CC(CC(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-13)4-3-5-14-7-10(8-14)6-11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDCGWJNWCMYBEJZ-UHFFFAOYSA-N
XLogP1.72
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-cyano-4-methylpentyl)piperidin-3-yl]acetic acid
CID 65256104
6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
CID 106713819
2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid
CID 65250925
2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid
CID 64618700
2-[1-(3,3-dimethylbutyl)azetidin-3-yl]acetic acid
CID 64618314
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 65255418
2-[1-(3-methoxy-3-methylbutyl)azetidin-3-yl]acetic acid
CID 103034713
2-[1-(3-aminopropyl)azetidin-3-yl]acetic acid
CID 64618110
5-[(3S)-3-aminopyrrolidin-1-yl]-2,2-dimethylpentanenitrile
CID 115302336
2,2-dimethyl-5-[3-(propylaminomethyl)piperidin-1-yl]pentanenitrile
CID 65254674
2-[1-(2,2-dimethylpropyl)azetidin-3-yl]acetic acid
CID 65069491
methyl 1-(4-cyano-4-methylpentyl)piperidine-3-carboxylate
CID 79421855

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid (CID 65254962) is 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid is CC(C)(C#N)CCCN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid?
The InChIKey is DCGWJNWCMYBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,9-13)4-3-5-14-7-10(8-14)6-11(15)16/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid?
2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 65254962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).