(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C12H13NO3S — CID 11877878

IUPAC(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)Cc1cccs1
InChIInChI=1S/C12H13NO3S/c14-10(5-8-2-1-3-17-8)13-6-7-4-9(7)11(13)12(15)16/h1-3,7,9,11H,4-6H2,(H,15,16)/t7-,9-,11-/m0/s1
InChIKeyLIZRCGYFXMSAFB-ARENWVFISA-N
MW251.31 g/mol
LogP1.22
Rot. Bonds3

About (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 11877878) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID11877878
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)Cc1cccs1
InChIInChI=1S/C12H13NO3S/c14-10(5-8-2-1-3-17-8)13-6-7-4-9(7)11(13)12(15)16/h1-3,7,9,11H,4-6H2,(H,15,16)/t7-,9-,11-/m0/s1
InChIKeyLIZRCGYFXMSAFB-ARENWVFISA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
3-phenyl-4-(2-thiophen-2-ylacetyl)piperazin-2-one
CID 110644588
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
N-[(1R,4R,6S)-2-(2-thiophen-2-ylacetyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184754
1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone
CID 110316322

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 11877878) is (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)Cc1cccs1.
What is the InChIKey of (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is LIZRCGYFXMSAFB-ARENWVFISA-N. The full InChI is InChI=1S/C12H13NO3S/c14-10(5-8-2-1-3-17-8)13-6-7-4-9(7)11(13)12(15)16/h1-3,7,9,11H,4-6H2,(H,15,16)/t7-,9-,11-/m0/s1.
What are the key properties of (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 11877878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).