3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid

C14H18N2O4 — CID 103248577

IUPAC3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CCCNC2=O)c1
InChIInChI=1S/C14H18N2O4/c17-13-12(5-2-6-16-13)15-7-8-20-11-4-1-3-10(9-11)14(18)19/h1,3-4,9,12,15H,2,5-8H2,(H,16,17)(H,18,19)
InChIKeyPYIJNPMLDFPNBP-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.63
Rot. Bonds6

About 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid

3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid (PubChem CID 103248577) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
PubChem CID103248577
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CCCNC2=O)c1
InChIInChI=1S/C14H18N2O4/c17-13-12(5-2-6-16-13)15-7-8-20-11-4-1-3-10(9-11)14(18)19/h1,3-4,9,12,15H,2,5-8H2,(H,16,17)(H,18,19)
InChIKeyPYIJNPMLDFPNBP-UHFFFAOYSA-N
XLogP0.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55033106
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3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
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3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
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3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-(2-oxoazepan-3-yl)oxybenzoic acid
CID 43176358
3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
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3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid (CID 103248577) is 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNC2CCCNC2=O)c1.
What is the InChIKey of 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid?
The InChIKey is PYIJNPMLDFPNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13-12(5-2-6-16-13)15-7-8-20-11-4-1-3-10(9-11)14(18)19/h1,3-4,9,12,15H,2,5-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid?
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103248577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).