5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid

C18H19NO3 — CID 148559549

IUPAC5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid
SMILESN#Cc1cccc(CC(=O)CC(C(=O)O)(C2CC2)C2CC2)c1
InChIInChI=1S/C18H19NO3/c19-11-13-3-1-2-12(8-13)9-16(20)10-18(17(21)22,14-4-5-14)15-6-7-15/h1-3,8,14-15H,4-7,9-10H2,(H,21,22)
InChIKeyMUSOVKVOPSYFIE-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.95
Rot. Bonds7

About 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid

5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid (PubChem CID 148559549) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid
PubChem CID148559549
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid
SMILESN#Cc1cccc(CC(=O)CC(C(=O)O)(C2CC2)C2CC2)c1
InChIInChI=1S/C18H19NO3/c19-11-13-3-1-2-12(8-13)9-16(20)10-18(17(21)22,14-4-5-14)15-6-7-15/h1-3,8,14-15H,4-7,9-10H2,(H,21,22)
InChIKeyMUSOVKVOPSYFIE-UHFFFAOYSA-N
XLogP2.95
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946443
3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
CID 171946449
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
CID 167982038
3-[[(3-aminocyclopentyl)-methylamino]methyl]benzonitrile
CID 79469055
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
CID 139384580
3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
CID 58267146
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid?
The IUPAC name of 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid (CID 148559549) is 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid?
The canonical SMILES for 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid is N#Cc1cccc(CC(=O)CC(C(=O)O)(C2CC2)C2CC2)c1.
What is the InChIKey of 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid?
The InChIKey is MUSOVKVOPSYFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c19-11-13-3-1-2-12(8-13)9-16(20)10-18(17(21)22,14-4-5-14)15-6-7-15/h1-3,8,14-15H,4-7,9-10H2,(H,21,22).
What are the key properties of 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid?
5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid is sourced from PubChem (CID 148559549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).