2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid

C14H19NO5S — CID 103978465

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESC#CCN(C(=O)C1CCCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-2-7-15(10-6-8-21(19,20)9-10)13(16)11-4-3-5-12(11)14(17)18/h1,10-12H,3-9H2,(H,17,18)
InChIKeyNLNSOCVGBCHKEI-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.14
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 103978465) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID103978465
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESC#CCN(C(=O)C1CCCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-2-7-15(10-6-8-21(19,20)9-10)13(16)11-4-3-5-12(11)14(17)18/h1,10-12H,3-9H2,(H,17,18)
InChIKeyNLNSOCVGBCHKEI-UHFFFAOYSA-N
XLogP0.14
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975420
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674293
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid (CID 103978465) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid is C#CCN(C(=O)C1CCCC1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is NLNSOCVGBCHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-7-15(10-6-8-21(19,20)9-10)13(16)11-4-3-5-12(11)14(17)18/h1,10-12H,3-9H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.14, 4 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-ynylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).