2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid

C13H21N3O2 — CID 84748769

IUPAC2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
SMILESCN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYKRJBFLVRYUUFL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.17
Rot. Bonds4

About 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid

2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid (PubChem CID 84748769) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
PubChem CID84748769
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
SMILESCN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYKRJBFLVRYUUFL-UHFFFAOYSA-N
XLogP1.17
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid (CID 84748769) is 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid is CN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The InChIKey is YKRJBFLVRYUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid is sourced from PubChem (CID 84748769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).