methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate

C22H23NO2 — CID 67483982

IUPACmethyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C22H23NO2/c1-25-22(24)21(16-18-6-2-3-7-18)19-12-9-17(10-13-19)11-14-20-8-4-5-15-23-20/h4-5,8-10,12-13,15,18,21H,2-3,6-7,16H2,1H3
InChIKeyHCXSVCBEGHKHKG-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.32
Rot. Bonds4

About methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate

methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate (PubChem CID 67483982) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
PubChem CID67483982
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C22H23NO2/c1-25-22(24)21(16-18-6-2-3-7-18)19-12-9-17(10-13-19)11-14-20-8-4-5-15-23-20/h4-5,8-10,12-13,15,18,21H,2-3,6-7,16H2,1H3
InChIKeyHCXSVCBEGHKHKG-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
CID 67483766
methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
CID 67484803
methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
CID 67483965
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
methyl 2-cyclohexyl-2-pyridin-2-ylsulfanylacetate
CID 15933310
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
CID 91560217

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate (CID 67483982) is methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate is COC(=O)C(CC1CCCC1)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate?
The InChIKey is HCXSVCBEGHKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-25-22(24)21(16-18-6-2-3-7-18)19-12-9-17(10-13-19)11-14-20-8-4-5-15-23-20/h4-5,8-10,12-13,15,18,21H,2-3,6-7,16H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate?
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate has a molecular weight of 333.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate is sourced from PubChem (CID 67483982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).