1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C13H21NO3S — CID 43437086

IUPAC1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)CC1(C(=O)O)CCCC1)C1CCSC1
InChIInChI=1S/C13H21NO3S/c1-14(10-4-7-18-9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyYAWRSPJKQDJNCE-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.99
Rot. Bonds4

About 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 43437086) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID43437086
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)CC1(C(=O)O)CCCC1)C1CCSC1
InChIInChI=1S/C13H21NO3S/c1-14(10-4-7-18-9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyYAWRSPJKQDJNCE-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 43437086) is 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CN(C(=O)CC1(C(=O)O)CCCC1)C1CCSC1.
What is the InChIKey of 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is YAWRSPJKQDJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-14(10-4-7-18-9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43437086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).