trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid

C11H15NO3 — CID 10242190

IUPACtrans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid
SMILESCC(=O)C[C@@]1(C)[C@@H](C(=O)O)CC1(C)C#N
InChIInChI=1S/C11H15NO3/c1-7(13)4-11(3)8(9(14)15)5-10(11,2)6-12/h8H,4-5H2,1-3H3,(H,14,15)/t8-,10?,11+/m1/s1
InChIKeyJBCUYBXJXHTVKB-WUQUSSCSSA-N
MW209.24 g/mol
LogP1.61
Rot. Bonds3

About trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid

trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid (PubChem CID 10242190) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid
PubChem CID10242190
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametrans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid
SMILESCC(=O)C[C@@]1(C)[C@@H](C(=O)O)CC1(C)C#N
InChIInChI=1S/C11H15NO3/c1-7(13)4-11(3)8(9(14)15)5-10(11,2)6-12/h8H,4-5H2,1-3H3,(H,14,15)/t8-,10?,11+/m1/s1
InChIKeyJBCUYBXJXHTVKB-WUQUSSCSSA-N
XLogP1.61
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 124145315
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CID 139626268
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CID 139626290

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid (CID 10242190) is trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid is CC(=O)C[C@@]1(C)[C@@H](C(=O)O)CC1(C)C#N.
What is the InChIKey of trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid?
The InChIKey is JBCUYBXJXHTVKB-WUQUSSCSSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(13)4-11(3)8(9(14)15)5-10(11,2)6-12/h8H,4-5H2,1-3H3,(H,14,15)/t8-,10?,11+/m1/s1.
What are the key properties of trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid?
trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-3-cyano-2,3-dimethyl-2-(2-oxopropyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 10242190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).