(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate

C11H12N2O2 — CID 7009828

IUPAC(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate
SMILESN#Cc1cccc(C[C@@H]([NH3+])CC(=O)[O-])c1
InChIInChI=1S/C11H12N2O2/c12-7-9-3-1-2-8(4-9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m1/s1
InChIKeyCSBSIUBNUHRWDO-SNVBAGLBSA-N
MW204.23 g/mol
LogP-1.15
Rot. Bonds4

About (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate

(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate (PubChem CID 7009828) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate
PubChem CID7009828
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate
SMILESN#Cc1cccc(C[C@@H]([NH3+])CC(=O)[O-])c1
InChIInChI=1S/C11H12N2O2/c12-7-9-3-1-2-8(4-9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m1/s1
InChIKeyCSBSIUBNUHRWDO-SNVBAGLBSA-N
XLogP-1.15
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylbutyl)benzonitrile
CID 56618618
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
CID 118978563
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate?
The IUPAC name of (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate (CID 7009828) is (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate.
What is the SMILES notation for (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate?
The canonical SMILES for (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate is N#Cc1cccc(C[C@@H]([NH3+])CC(=O)[O-])c1.
What is the InChIKey of (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate?
The InChIKey is CSBSIUBNUHRWDO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-9-3-1-2-8(4-9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate?
(3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate has a molecular weight of 204.23 g/mol, XLogP of -1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-4-(3-cyanophenyl)butanoate is sourced from PubChem (CID 7009828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).