2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid

C13H19NO5S — CID 120975420

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESC=CCN(C(=O)C1CCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO5S/c1-2-6-14(9-5-7-20(18,19)8-9)12(15)10-3-4-11(10)13(16)17/h2,9-11H,1,3-8H2,(H,16,17)
InChIKeyCSSPDZUMAJTPCG-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.30
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975420) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975420
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESC=CCN(C(=O)C1CCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO5S/c1-2-6-14(9-5-7-20(18,19)8-9)12(15)10-3-4-11(10)13(16)17/h2,9-11H,1,3-8H2,(H,16,17)
InChIKeyCSSPDZUMAJTPCG-UHFFFAOYSA-N
XLogP0.30
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978363
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide
CID 120789394
cis-(1R,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 97022026
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 124860037
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668
3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
CID 119950451
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenylcyclopropane-1-carboxamide
CID 110675464
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120975420) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid is C=CCN(C(=O)C1CCC1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is CSSPDZUMAJTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-6-14(9-5-7-20(18,19)8-9)12(15)10-3-4-11(10)13(16)17/h2,9-11H,1,3-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).