methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate

C20H27NO2 — CID 67484803

IUPACmethyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C20H27NO2/c1-21(2)14-6-9-16-10-12-18(13-11-16)19(20(22)23-3)15-17-7-4-5-8-17/h10-13,17,19H,4-5,7-8,14-15H2,1-3H3
InChIKeyBLMOJDFDUFTWME-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.44
Rot. Bonds5

About methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate

methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate (PubChem CID 67484803) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
PubChem CID67484803
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namemethyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C20H27NO2/c1-21(2)14-6-9-16-10-12-18(13-11-16)19(20(22)23-3)15-17-7-4-5-8-17/h10-13,17,19H,4-5,7-8,14-15H2,1-3H3
InChIKeyBLMOJDFDUFTWME-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.44
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-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
CID 67483965
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
CID 67483982
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
methyl 3-[cyclobutylmethyl(methyl)amino]-2-phenylpropanoate
CID 64567717
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
CID 174374228
methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
CID 67484055

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate (CID 67484803) is methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate is COC(=O)C(CC1CCCC1)c1ccc(C#CCN(C)C)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate?
The InChIKey is BLMOJDFDUFTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-21(2)14-6-9-16-10-12-18(13-11-16)19(20(22)23-3)15-17-7-4-5-8-17/h10-13,17,19H,4-5,7-8,14-15H2,1-3H3.
What are the key properties of methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate?
methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.44, 5 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-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate is sourced from PubChem (CID 67484803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).