1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid

C18H27NO3 — CID 4016440

IUPAC1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)CCOc1cccc(CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H27NO3/c1-14(2)8-10-22-17-7-3-5-15(11-17)12-19-9-4-6-16(13-19)18(20)21/h3,5,7,11,14,16H,4,6,8-10,12-13H2,1-2H3,(H,20,21)
InChIKeyMEGATNFIKYCBHG-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.41
Rot. Bonds7

About 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid

1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 4016440) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID4016440
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)CCOc1cccc(CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H27NO3/c1-14(2)8-10-22-17-7-3-5-15(11-17)12-19-9-4-6-16(13-19)18(20)21/h3,5,7,11,14,16H,4,6,8-10,12-13H2,1-2H3,(H,20,21)
InChIKeyMEGATNFIKYCBHG-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
1-[(3-heptoxyphenyl)methyl]piperidine-3-carbohydrazide
CID 54848441
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[[3-(3-methylbutoxy)phenyl]methyl]piperazine
CID 4279742
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid (CID 4016440) is 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid is CC(C)CCOc1cccc(CN2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is MEGATNFIKYCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(2)8-10-22-17-7-3-5-15(11-17)12-19-9-4-6-16(13-19)18(20)21/h3,5,7,11,14,16H,4,6,8-10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid?
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).