3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid

C20H28N2O3 — CID 110090173

IUPAC3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C2CCCN2C(=O)C2CCCCC2)n1
InChIInChI=1S/C20H28N2O3/c1-14-12-15(9-10-19(23)24)13-17(21-14)18-8-5-11-22(18)20(25)16-6-3-2-4-7-16/h12-13,16,18H,2-11H2,1H3,(H,23,24)
InChIKeySHLKSIQPCBOCLV-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.65
Rot. Bonds5

About 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid

3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid (PubChem CID 110090173) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid
PubChem CID110090173
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C2CCCN2C(=O)C2CCCCC2)n1
InChIInChI=1S/C20H28N2O3/c1-14-12-15(9-10-19(23)24)13-17(21-14)18-8-5-11-22(18)20(25)16-6-3-2-4-7-16/h12-13,16,18H,2-11H2,1H3,(H,23,24)
InChIKeySHLKSIQPCBOCLV-UHFFFAOYSA-N
XLogP3.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-acetylpyrrolidin-2-yl)-6-methyl-4-pyridinyl]propanoic acid
CID 66510103
cyclopentyl-[(2S)-2-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 92616788
3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid
CID 95827377
2-[3-[2-methyl-6-[(2R)-1-methylpyrrolidin-2-yl]-4-pyridinyl]propanoylamino]acetic acid
CID 95827134
cyclobutyl-[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methanone
CID 95817448
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
cyclohexyl-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002506
1-[(2R)-2-[6-methyl-4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92619780
3-[2-(1-cyclohexylpiperidin-2-yl)-6-methylpyrimidin-4-yl]propanoic acid
CID 110256791
cyclohexyl-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 95820169
cyclopentyl-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 53017082

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid (CID 110090173) is 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid is Cc1cc(CCC(=O)O)cc(C2CCCN2C(=O)C2CCCCC2)n1.
What is the InChIKey of 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid?
The InChIKey is SHLKSIQPCBOCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-12-15(9-10-19(23)24)13-17(21-14)18-8-5-11-22(18)20(25)16-6-3-2-4-7-16/h12-13,16,18H,2-11H2,1H3,(H,23,24).
What are the key properties of 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid?
3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid has a molecular weight of 344.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid is sourced from PubChem (CID 110090173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).