1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid

C16H23NO3 — CID 54848340

IUPAC1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-12(2)20-15-8-4-3-6-13(15)10-17-9-5-7-14(11-17)16(18)19/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,18,19)
InChIKeyVNULVAOHEIUDMD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.77
Rot. Bonds5

About 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 54848340) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID54848340
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-12(2)20-15-8-4-3-6-13(15)10-17-9-5-7-14(11-17)16(18)19/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,18,19)
InChIKeyVNULVAOHEIUDMD-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
N-[[(3S)-1-[(2-propan-2-yloxyphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95187363
1-[[2-(difluoromethoxy)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56822095
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
1-[[3-[[(2-propan-2-yloxyphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125805
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid (CID 54848340) is 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid is CC(C)Oc1ccccc1CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VNULVAOHEIUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)20-15-8-4-3-6-13(15)10-17-9-5-7-14(11-17)16(18)19/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).