2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid

C14H20N2O4 — CID 84748747

IUPAC2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
SMILESCCOC(=O)C1CCCN(C(C(=O)O)c2ccc[nH]2)C1
InChIInChI=1S/C14H20N2O4/c1-2-20-14(19)10-5-4-8-16(9-10)12(13(17)18)11-6-3-7-15-11/h3,6-7,10,12,15H,2,4-5,8-9H2,1H3,(H,17,18)
InChIKeyQJJZBCBHGXXHSJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.42
Rot. Bonds5

About 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid

2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid (PubChem CID 84748747) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
PubChem CID84748747
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
SMILESCCOC(=O)C1CCCN(C(C(=O)O)c2ccc[nH]2)C1
InChIInChI=1S/C14H20N2O4/c1-2-20-14(19)10-5-4-8-16(9-10)12(13(17)18)11-6-3-7-15-11/h3,6-7,10,12,15H,2,4-5,8-9H2,1H3,(H,17,18)
InChIKeyQJJZBCBHGXXHSJ-UHFFFAOYSA-N
XLogP1.42
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]pentanoic acid
CID 83043141
ethyl 1-[2-(1H-pyrrol-2-yl)acetyl]piperidine-3-carboxylate
CID 110690844
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
ethyl (3S)-1-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724508
ethyl 1-(1-aminopropan-2-yl)piperidine-3-carboxylate
CID 63383254
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 62028790
ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 115538013
ethyl 1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxylate
CID 135952979
ethyl (3R)-1-[(2R)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxylate
CID 95383565

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid (CID 84748747) is 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid is CCOC(=O)C1CCCN(C(C(=O)O)c2ccc[nH]2)C1.
What is the InChIKey of 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid?
The InChIKey is QJJZBCBHGXXHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-20-14(19)10-5-4-8-16(9-10)12(13(17)18)11-6-3-7-15-11/h3,6-7,10,12,15H,2,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid?
2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid is sourced from PubChem (CID 84748747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).