2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid

C15H18N2O2 — CID 117018496

IUPAC2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1c1ccccc1C#N
InChIInChI=1S/C15H18N2O2/c1-15(2)8-11(7-14(18)19)10-17(15)13-6-4-3-5-12(13)9-16/h3-6,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyHNPVUDPSOMGPRM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.64
Rot. Bonds3

About 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 117018496) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID117018496
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1c1ccccc1C#N
InChIInChI=1S/C15H18N2O2/c1-15(2)8-11(7-14(18)19)10-17(15)13-6-4-3-5-12(13)9-16/h3-6,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyHNPVUDPSOMGPRM-UHFFFAOYSA-N
XLogP2.64
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-fluorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018480
2-[1-(2-cyanophenyl)azetidin-3-yl]acetic acid
CID 64617866
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
CID 117021420
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018867
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
CID 71683123
3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]propanoic acid
CID 56777931

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid (CID 117018496) is 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)CC(CC(=O)O)CN1c1ccccc1C#N.
What is the InChIKey of 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is HNPVUDPSOMGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)8-11(7-14(18)19)10-17(15)13-6-4-3-5-12(13)9-16/h3-6,11H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117018496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).