3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

C13H15NO3S — CID 82363445

IUPAC3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(CN1CCC2CC2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H15NO3S/c15-10(11-2-1-5-18-11)7-14-4-3-9-6-13(9,8-14)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyCNVPGUKUNBQFCT-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.73
Rot. Bonds4

About 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 82363445) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID82363445
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(CN1CCC2CC2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H15NO3S/c15-10(11-2-1-5-18-11)7-14-4-3-9-6-13(9,8-14)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyCNVPGUKUNBQFCT-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863470
4-(2-oxo-2-thiophen-2-ylethyl)morpholine-2-carbonitrile
CID 79674560
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
tert-butyl N-[[1-(2-oxo-2-thiophen-2-ylethyl)pyrrolidin-3-yl]methyl]carbamate
CID 71632467
3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363416
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 82363445) is 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(CN1CCC2CC2(C(=O)O)C1)c1cccs1.
What is the InChIKey of 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is CNVPGUKUNBQFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-10(11-2-1-5-18-11)7-14-4-3-9-6-13(9,8-14)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17).
What are the key properties of 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 82363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).