2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid

C12H21NO4S — CID 64616620

IUPAC2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CC2CCCCC2)C1
InChIInChI=1S/C12H21NO4S/c14-12(15)6-11-7-13(8-11)18(16,17)9-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15)
InChIKeyUQUWEAAYBQUFGD-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.30
Rot. Bonds5

About 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid

2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 64616620) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID64616620
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CC2CCCCC2)C1
InChIInChI=1S/C12H21NO4S/c14-12(15)6-11-7-13(8-11)18(16,17)9-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15)
InChIKeyUQUWEAAYBQUFGD-UHFFFAOYSA-N
XLogP1.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexylmethanesulfonylpyrrolidine-3-carboxylic acid
CID 55150631
Methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate
CID 55006170
2-[Cyclohexylmethyl(methyl)sulfamoyl]propanoic acid
CID 55031751
4-[Cyclohexylmethyl(methyl)sulfamoyl]butanoic acid
CID 60952048
3-[Cyclohexylmethyl(methyl)sulfamoyl]propanoic acid
CID 60952049
4-[Cyclohexylmethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 61453691
1-(Cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid
CID 61453729
4-[Cyclohexylmethylsulfonyl(methyl)amino]butanoic acid
CID 61454083
1-(Cyclohexylmethylsulfonyl)azetidine-3-carboxylic acid
CID 64260275
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823
2-[1-(3-Methylbutylsulfonyl)azetidin-3-yl]acetic acid
CID 64617019
2-(1-Cyclohexylsulfonylazetidin-3-yl)acetic acid
CID 64617034

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid (CID 64616620) is 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)CC2CCCCC2)C1.
What is the InChIKey of 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is UQUWEAAYBQUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)6-11-7-13(8-11)18(16,17)9-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15).
What are the key properties of 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).