4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid

C13H21NO6S — CID 137372189

IUPAC4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCN(S(=O)(=O)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C13H21NO6S/c1-20-13(17)10-6-7-14(8-10)21(18,19)11-4-2-9(3-5-11)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10-,11?/m1/s1
InChIKeyUABJHEGDNPIWCY-HSOILSAZSA-N
MW319.38 g/mol
LogP0.45
Rot. Bonds4

About 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid

4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid (PubChem CID 137372189) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
PubChem CID137372189
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCN(S(=O)(=O)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C13H21NO6S/c1-20-13(17)10-6-7-14(8-10)21(18,19)11-4-2-9(3-5-11)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10-,11?/m1/s1
InChIKeyUABJHEGDNPIWCY-HSOILSAZSA-N
XLogP0.45
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid (CID 137372189) is 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid is COC(=O)[C@@H]1CCN(S(=O)(=O)C2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is UABJHEGDNPIWCY-HSOILSAZSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-20-13(17)10-6-7-14(8-10)21(18,19)11-4-2-9(3-5-11)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10-,11?/m1/s1.
What are the key properties of 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid?
4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 137372189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).