4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid

C12H19NO3S — CID 70910813

IUPAC4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CC1CCCC1
InChIInChI=1S/C12H19NO3S/c14-11(7-9-3-1-2-4-9)13-5-6-17-8-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyUXZMVWCMDDOLAS-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.60
Rot. Bonds3

About 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid

4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid (PubChem CID 70910813) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid
PubChem CID70910813
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CC1CCCC1
InChIInChI=1S/C12H19NO3S/c14-11(7-9-3-1-2-4-9)13-5-6-17-8-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyUXZMVWCMDDOLAS-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid (CID 70910813) is 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)CC1CCCC1.
What is the InChIKey of 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid?
The InChIKey is UXZMVWCMDDOLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-11(7-9-3-1-2-4-9)13-5-6-17-8-10(13)12(15)16/h9-10H,1-8H2,(H,15,16).
What are the key properties of 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid?
4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylacetyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 70910813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).