2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid

C26H35NO4 — CID 91058987

IUPAC2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid
SMILESCc1ccccc1C1(CC(=O)O)CCN(C(=O)OC2C3CCC4CC(C3)CC2C4)CC1
InChIInChI=1S/C26H35NO4/c1-17-4-2-3-5-22(17)26(16-23(28)29)8-10-27(11-9-26)25(30)31-24-20-7-6-18-12-19(14-20)15-21(24)13-18/h2-5,18-21,24H,6-16H2,1H3,(H,28,29)
InChIKeyAJVZCQLWDCYXLJ-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.15
Rot. Bonds4

About 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid

2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid (PubChem CID 91058987) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid
PubChem CID91058987
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid
SMILESCc1ccccc1C1(CC(=O)O)CCN(C(=O)OC2C3CCC4CC(C3)CC2C4)CC1
InChIInChI=1S/C26H35NO4/c1-17-4-2-3-5-22(17)26(16-23(28)29)8-10-27(11-9-26)25(30)31-24-20-7-6-18-12-19(14-20)15-21(24)13-18/h2-5,18-21,24H,6-16H2,1H3,(H,28,29)
InChIKeyAJVZCQLWDCYXLJ-UHFFFAOYSA-N
XLogP5.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 158984420
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
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2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
2-[1-[2-(1-methylazetidin-3-yl)phenyl]cyclopropyl]acetic acid
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1-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-phenoxyethanone
CID 11896902
[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
CID 67480031
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
3-[[1-(2-methylphenyl)cyclopropyl]methylamino]propanoic acid
CID 139017034
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 143194856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid (CID 91058987) is 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid is Cc1ccccc1C1(CC(=O)O)CCN(C(=O)OC2C3CCC4CC(C3)CC2C4)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid?
The InChIKey is AJVZCQLWDCYXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17-4-2-3-5-22(17)26(16-23(28)29)8-10-27(11-9-26)25(30)31-24-20-7-6-18-12-19(14-20)15-21(24)13-18/h2-5,18-21,24H,6-16H2,1H3,(H,28,29).
What are the key properties of 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid?
2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid has a molecular weight of 425.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 91058987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).