2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid

C21H28N4O2 — CID 118292318

IUPAC2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(=O)O)C1
InChIInChI=1S/C21H28N4O2/c22-9-8-21(14-24(15-21)13-20(26)27)25-10-6-17(7-11-25)23-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,23H,6-8,10-15H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyNKDGOAXKXSLYEB-RBUKOAKNSA-N
MW368.48 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid

2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid (PubChem CID 118292318) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid
PubChem CID118292318
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(=O)O)C1
InChIInChI=1S/C21H28N4O2/c22-9-8-21(14-24(15-21)13-20(26)27)25-10-6-17(7-11-25)23-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,23H,6-8,10-15H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyNKDGOAXKXSLYEB-RBUKOAKNSA-N
XLogP1.65
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid (CID 118292318) is 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid is N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CC(=O)O)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid?
The InChIKey is NKDGOAXKXSLYEB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-9-8-21(14-24(15-21)13-20(26)27)25-10-6-17(7-11-25)23-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,23H,6-8,10-15H2,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid?
2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid has a molecular weight of 368.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 118292318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).