1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid

C17H25NO4 — CID 122040395

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H25NO4/c1-3-10-22-15-8-7-13(11-16(15)21-2)12-18-9-5-4-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyKCIMRGFECCCYME-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.92
Rot. Bonds7

About 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 122040395) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID122040395
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H25NO4/c1-3-10-22-15-8-7-13(11-16(15)21-2)12-18-9-5-4-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyKCIMRGFECCCYME-UHFFFAOYSA-N
XLogP2.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121296315
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 122040395) is 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid is CCCOc1ccc(CN2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KCIMRGFECCCYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-10-22-15-8-7-13(11-16(15)21-2)12-18-9-5-4-6-14(18)17(19)20/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).