2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid

C16H23NO3 — CID 40801831

IUPAC2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
SMILESC[C@H]1CCCN(CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-13-6-4-9-17(12-13)10-5-11-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyTVUIZJHRVNGCJO-ZDUSSCGKSA-N
MW277.36 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid

2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid (PubChem CID 40801831) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
PubChem CID40801831
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
SMILESC[C@H]1CCCN(CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-13-6-4-9-17(12-13)10-5-11-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyTVUIZJHRVNGCJO-ZDUSSCGKSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.89
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,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394124
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
3-methyl-1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidine;oxalic acid
CID 2934743
5-[3-(3-methylpiperidin-1-yl)propoxy]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 18754129
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
2-[(3,5-dimethylpiperidin-1-yl)methoxy]benzoic acid
CID 20987682

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid?
The IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid (CID 40801831) is 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid is C[C@H]1CCCN(CCCOc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid?
The InChIKey is TVUIZJHRVNGCJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-6-4-9-17(12-13)10-5-11-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid?
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 40801831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).