2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid

C13H21NO6S — CID 103978363

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO6S/c15-6-5-14(9-4-7-21(19,20)8-9)12(16)10-2-1-3-11(10)13(17)18/h9-11,15H,1-8H2,(H,17,18)
InChIKeyYSSKSLYDQKEJHJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.50
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 103978363) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID103978363
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO6S/c15-6-5-14(9-4-7-21(19,20)8-9)12(16)10-2-1-3-11(10)13(17)18/h9-11,15H,1-8H2,(H,17,18)
InChIKeyYSSKSLYDQKEJHJ-UHFFFAOYSA-N
XLogP-0.50
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclobutyl(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102860862
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
2-[cyclohexyl(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978364
2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975420
N-cyclohexyl-N-(2-hydroxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 54942759
2-[cyclobutyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 102870203
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamate
CID 79345370
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
2-[cyclobutyl(2-hydroxyethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 102676592

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 103978363) is 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is YSSKSLYDQKEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c15-6-5-14(9-4-7-21(19,20)8-9)12(16)10-2-1-3-11(10)13(17)18/h9-11,15H,1-8H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103978363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).