1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C23H25NO4 — CID 119168299

IUPAC1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)(c3ccccc3)CC1)C2
InChIInChI=1S/C23H25NO4/c1-15-12-17-14-20(28-19(17)13-16(15)2)21(25)24-10-8-23(9-11-24,22(26)27)18-6-4-3-5-7-18/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,26,27)
InChIKeySPUIYICUOHZVOE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.25
Rot. Bonds3

About 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168299) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168299
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)(c3ccccc3)CC1)C2
InChIInChI=1S/C23H25NO4/c1-15-12-17-14-20(28-19(17)13-16(15)2)21(25)24-10-8-23(9-11-24,22(26)27)18-6-4-3-5-7-18/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,26,27)
InChIKeySPUIYICUOHZVOE-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123309
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801
1-(5-methyloxolane-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512794
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952828
(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119547050
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
2,3-dihydro-1-benzofuran-2-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304626
(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124699315
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951053
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 96561469
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 119168299) is 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid is Cc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)(c3ccccc3)CC1)C2.
What is the InChIKey of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is SPUIYICUOHZVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-12-17-14-20(28-19(17)13-16(15)2)21(25)24-10-8-23(9-11-24,22(26)27)18-6-4-3-5-7-18/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,26,27).
What are the key properties of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).