2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid

C13H23NO4S — CID 61453655

IUPAC2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)9-12-7-4-8-14(12)19(17,18)10-11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)
InChIKeyKBRUQWCCEFUUSA-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.84
Rot. Bonds5

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

2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61453655) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61453655
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)9-12-7-4-8-14(12)19(17,18)10-11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)
InChIKeyKBRUQWCCEFUUSA-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
3-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62467761
2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
CID 63245000
2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
CID 116639693
2-(1-tert-butylsulfonylpyrrolidin-2-yl)acetic acid
CID 63689892
2-[1-(cyclopropylmethylsulfonyl)piperidin-2-yl]ethanol
CID 64988050
N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63880164
3-amino-N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584411
2-[1-(ethylsulfamoyl)pyrrolidin-2-yl]acetic acid
CID 114805816
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
1-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
CID 166222586

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid (CID 61453655) is 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is KBRUQWCCEFUUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-13(16)9-12-7-4-8-14(12)19(17,18)10-11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16).
What are the key properties of 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61453655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).