2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid

C13H20N2O2 — CID 65496326

IUPAC2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid
SMILESN#CCC1(CN2CCCC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H20N2O2/c14-6-5-13(3-4-13)10-15-7-1-2-11(9-15)8-12(16)17/h11H,1-5,7-10H2,(H,16,17)
InChIKeyQTOTTZFHWXDUTJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.87
Rot. Bonds5

About 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid

2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid (PubChem CID 65496326) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid
PubChem CID65496326
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid
SMILESN#CCC1(CN2CCCC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H20N2O2/c14-6-5-13(3-4-13)10-15-7-1-2-11(9-15)8-12(16)17/h11H,1-5,7-10H2,(H,16,17)
InChIKeyQTOTTZFHWXDUTJ-UHFFFAOYSA-N
XLogP1.87
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]butanoic acid
CID 81046821
2-[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495067
2-[1-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 66291202
2-[1-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 65496978
2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid
CID 65250925
2-[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclopropyl]acetonitrile
CID 115559887
2-[(3R)-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 86324356
1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65496329
2-[1-(4-cyano-4-methylpentyl)piperidin-3-yl]acetic acid
CID 65256104
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 65494259
2-[1-[(3,3-dimethylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65492809

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid (CID 65496326) is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid is N#CCC1(CN2CCCC(CC(=O)O)C2)CC1.
What is the InChIKey of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is QTOTTZFHWXDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-6-5-13(3-4-13)10-15-7-1-2-11(9-15)8-12(16)17/h11H,1-5,7-10H2,(H,16,17).
What are the key properties of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid?
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 236.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 65496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).