2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid

C15H19NO3 — CID 46992005

IUPAC2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N1CC=CCC1
InChIInChI=1S/C15H19NO3/c1-11-6-7-13(19-2)12(10-11)14(15(17)18)16-8-4-3-5-9-16/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyBOFDDFLMILAIFB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.39
Rot. Bonds4

About 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid

2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid (PubChem CID 46992005) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
PubChem CID46992005
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N1CC=CCC1
InChIInChI=1S/C15H19NO3/c1-11-6-7-13(19-2)12(10-11)14(15(17)18)16-8-4-3-5-9-16/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyBOFDDFLMILAIFB-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
CID 97193236
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
CID 11726931
1-(aziridin-1-yl)-5-hydroxy-5-(2-methoxy-5-methylphenyl)pentan-1-one
CID 112510811
5-amino-2-(2-methoxy-5-methylphenyl)pentanoic acid
CID 112511848
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
CID 97188502
5-amino-5-(2-methoxy-5-methylphenyl)pentanamide
CID 54927575
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid (CID 46992005) is 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid is COc1ccc(C)cc1C(C(=O)O)N1CC=CCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid?
The InChIKey is BOFDDFLMILAIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-6-7-13(19-2)12(10-11)14(15(17)18)16-8-4-3-5-9-16/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid?
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 46992005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).