2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid

C13H22N2O3S — CID 80585696

IUPAC2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCC2CCCS2)CCCC1
InChIInChI=1S/C13H22N2O3S/c16-11(17)8-13(5-1-2-6-13)15-12(18)14-9-10-4-3-7-19-10/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyXXUFEADYKJHVIX-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.97
Rot. Bonds5

About 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid

2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid (PubChem CID 80585696) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid
PubChem CID80585696
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCC2CCCS2)CCCC1
InChIInChI=1S/C13H22N2O3S/c16-11(17)8-13(5-1-2-6-13)15-12(18)14-9-10-4-3-7-19-10/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyXXUFEADYKJHVIX-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid (CID 80585696) is 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid is O=C(O)CC1(NC(=O)NCC2CCCS2)CCCC1.
What is the InChIKey of 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid?
The InChIKey is XXUFEADYKJHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-11(17)8-13(5-1-2-6-13)15-12(18)14-9-10-4-3-7-19-10/h10H,1-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid?
2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiolan-2-ylmethylcarbamoylamino)cyclopentyl]acetic acid is sourced from PubChem (CID 80585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).