2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid

C14H23NO3S — CID 113427733

IUPAC2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C14H23NO3S/c16-13(9-19-10-14(17)18)15-8-4-7-12(15)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,17,18)
InChIKeyLWODUCANQYTWKF-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427733) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID113427733
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C14H23NO3S/c16-13(9-19-10-14(17)18)15-8-4-7-12(15)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,17,18)
InChIKeyLWODUCANQYTWKF-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 113427733) is 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LWODUCANQYTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c16-13(9-19-10-14(17)18)15-8-4-7-12(15)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,17,18).
What are the key properties of 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).