3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid

C22H30N4O2 — CID 118292437

IUPAC3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(CCC(=O)O)C1
InChIInChI=1S/C22H30N4O2/c23-10-9-22(15-25(16-22)11-8-21(27)28)26-12-6-18(7-13-26)24-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,24H,6-9,11-16H2,(H,27,28)
InChIKeyRWNJNROHWPRAPM-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.04
Rot. Bonds8

About 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid

3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid (PubChem CID 118292437) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid
PubChem CID118292437
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(CCC(=O)O)C1
InChIInChI=1S/C22H30N4O2/c23-10-9-22(15-25(16-22)11-8-21(27)28)26-12-6-18(7-13-26)24-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,24H,6-9,11-16H2,(H,27,28)
InChIKeyRWNJNROHWPRAPM-UHFFFAOYSA-N
XLogP2.04
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid (CID 118292437) is 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid is N#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid?
The InChIKey is RWNJNROHWPRAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-10-9-22(15-25(16-22)11-8-21(27)28)26-12-6-18(7-13-26)24-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,24H,6-9,11-16H2,(H,27,28).
What are the key properties of 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid?
3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid has a molecular weight of 382.51 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 118292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).