4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid

C16H21NO4 — CID 72850979

IUPAC4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
SMILESCOCCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-21-10-8-15(18)17-9-2-3-14(11-17)12-4-6-13(7-5-12)16(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyBMTBNQKPJOPECD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.13
Rot. Bonds5

About 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid

4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid (PubChem CID 72850979) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
PubChem CID72850979
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
SMILESCOCCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-21-10-8-15(18)17-9-2-3-14(11-17)12-4-6-13(7-5-12)16(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyBMTBNQKPJOPECD-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 119068614
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid (CID 72850979) is 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid is COCCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid?
The InChIKey is BMTBNQKPJOPECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-10-8-15(18)17-9-2-3-14(11-17)12-4-6-13(7-5-12)16(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid?
4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72850979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).