1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

C9H13NO5S — CID 62095028

IUPAC1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C9H13NO5S/c11-7(9(2-3-9)8(12)13)10-6-1-4-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)
InChIKeyWXMFBVTXNQDPBC-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.85
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62095028) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62095028
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C9H13NO5S/c11-7(9(2-3-9)8(12)13)10-6-1-4-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)
InChIKeyWXMFBVTXNQDPBC-UHFFFAOYSA-N
XLogP-0.85
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80591007
1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977934
1-N'-butan-2-yl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108971407
2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid
CID 166242815
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978006
1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108977960
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108978008
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62095028) is 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WXMFBVTXNQDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c11-7(9(2-3-9)8(12)13)10-6-1-4-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).