2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid

C18H27NO2 — CID 65059897

IUPAC2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid
SMILESCC(C)CC(c1ccccc1)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C18H27NO2/c1-14(2)11-17(16-8-4-3-5-9-16)19-10-6-7-15(13-19)12-18(20)21/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)
InChIKeyOBYJGTDOPVORNF-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.96
Rot. Bonds6

About 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid

2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid (PubChem CID 65059897) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid
PubChem CID65059897
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid
SMILESCC(C)CC(c1ccccc1)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C18H27NO2/c1-14(2)11-17(16-8-4-3-5-9-16)19-10-6-7-15(13-19)12-18(20)21/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)
InChIKeyOBYJGTDOPVORNF-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-1-phenylbutyl)piperidine
CID 3056530
1-[(1S)-3-methyl-1-phenylbutyl]piperidine
CID 92967702
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid
CID 143215685
N-methyl-1-[1-(1-phenylbutyl)piperidin-3-yl]methanamine
CID 61206343
2-[(3R)-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 86324356
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
1-benzhydryl-3-ethylpiperidine
CID 22970041
2-[1-(2,6-dimethylheptan-4-yl)azetidin-3-yl]acetic acid
CID 114866965
3-(3-methylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63068810
2-amino-2-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]acetamide
CID 119866660
1-(2-amino-1-phenylethyl)piperidine-3-carboxamide
CID 55017302

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid (CID 65059897) is 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid is CC(C)CC(c1ccccc1)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid?
The InChIKey is OBYJGTDOPVORNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(2)11-17(16-8-4-3-5-9-16)19-10-6-7-15(13-19)12-18(20)21/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid?
2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid has a molecular weight of 289.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 65059897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).