2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid

C17H25NO3 — CID 26582010

IUPAC2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
SMILESC[C@@H]1C[C@H](C)CN(CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-13-10-14(2)12-18(11-13)8-5-9-21-16-7-4-3-6-15(16)17(19)20/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,19,20)/t13-,14+
InChIKeyNNXDGQRWLSENGB-OKILXGFUSA-N
MW291.39 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid

2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid (PubChem CID 26582010) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
PubChem CID26582010
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
SMILESC[C@@H]1C[C@H](C)CN(CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-13-10-14(2)12-18(11-13)8-5-9-21-16-7-4-3-6-15(16)17(19)20/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,19,20)/t13-,14+
InChIKeyNNXDGQRWLSENGB-OKILXGFUSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[(3,5-dimethylpiperidin-1-yl)methoxy]benzoic acid
CID 20987682
1-[3-(2-ethylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2934051
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
CID 64730959
(3R,5S)-3,5-dimethyl-1-(6-naphthalen-1-yloxyhexyl)piperidine
CID 7377531
3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidine;oxalic acid
CID 2924114
1-[2-[3-(2,6-dimethylmorpholin-4-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2996173
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid
CID 113498440

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid?
The IUPAC name of 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid (CID 26582010) is 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid is C[C@@H]1C[C@H](C)CN(CCCOc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid?
The InChIKey is NNXDGQRWLSENGB-OKILXGFUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-10-14(2)12-18(11-13)8-5-9-21-16-7-4-3-6-15(16)17(19)20/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,19,20)/t13-,14+.
What are the key properties of 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid?
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 26582010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).