(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate

C14H17NO3 — CID 117125622

IUPAC(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate
SMILESCOc1ccc(OC(=O)CC2=CCNCC2)cc1
InChIInChI=1S/C14H17NO3/c1-17-12-2-4-13(5-3-12)18-14(16)10-11-6-8-15-9-7-11/h2-6,15H,7-10H2,1H3
InChIKeyYTUSXSANTCHERB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.91
Rot. Bonds4

About (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate

(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate (PubChem CID 117125622) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate
PubChem CID117125622
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate
SMILESCOc1ccc(OC(=O)CC2=CCNCC2)cc1
InChIInChI=1S/C14H17NO3/c1-17-12-2-4-13(5-3-12)18-14(16)10-11-6-8-15-9-7-11/h2-6,15H,7-10H2,1H3
InChIKeyYTUSXSANTCHERB-UHFFFAOYSA-N
XLogP1.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propionic acid 4-(3-isopropylamino-propoxy)-phenyl ester
CID 10539628
[4-[2,2,4,4-Tetrafluoro-5-(2,2,2-trifluoroethylamino)pentoxy]phenyl] 2-methylprop-2-enoate
CID 121402417
[4-[5-(2,2-Difluoropropylamino)-2,2,4,4-tetrafluoropentoxy]phenyl] 2-methylprop-2-enoate
CID 121402421
5-[3-[4-(2,4-Difluorophenoxy)phenoxy]propylamino]pentanoic acid
CID 142263954
5-[4-[4-(3,4-Difluorophenoxy)phenoxy]butylamino]pentanoic acid
CID 142263963
5-[3-(2,4-Difluorophenoxy)propylamino]pentanoic acid
CID 142263975
Ethyl 4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 56748483
2-fluorophenyl 4-(N-prop-2-enylcarbamoyl)butanoate
CID 4571755
ethyl (3R)-1-[3-(4-fluorophenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 8053198
ethyl (3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 8053200
ethyl (3R)-1-[3-(2-fluorophenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 8053363
ethyl (3S)-1-[3-(2-fluorophenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 8053365

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate?
The IUPAC name of (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate (CID 117125622) is (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate.
What is the SMILES notation for (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate?
The canonical SMILES for (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate is COc1ccc(OC(=O)CC2=CCNCC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate?
The InChIKey is YTUSXSANTCHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-12-2-4-13(5-3-12)18-14(16)10-11-6-8-15-9-7-11/h2-6,15H,7-10H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate?
(4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate has a molecular weight of 247.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(1,2,3,6-tetrahydropyridin-4-yl)acetate is sourced from PubChem (CID 117125622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).