2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid

C23H34N2O3 — CID 118297846

IUPAC2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C2(CC(=O)O)CCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-28-17-22(16-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)23(8-5-9-23)15-21(26)27/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19?,20-/m1/s1
InChIKeyNYIWGYPPKJPGTJ-GFOWMXPYSA-N
MW386.54 g/mol
LogP3.26
Rot. Bonds9

About 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid

2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid (PubChem CID 118297846) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
PubChem CID118297846
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C2(CC(=O)O)CCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-28-17-22(16-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)23(8-5-9-23)15-21(26)27/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19?,20-/m1/s1
InChIKeyNYIWGYPPKJPGTJ-GFOWMXPYSA-N
XLogP3.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid with MolForge

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Related Compounds

Incb-059872
CID 118290753
US9994546, Example 53
CID 118297854
US9670210, Example 63 1-{[4-({[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302748
US9670210, Example 32 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302792
US9670210, Example 65 1-{[4-({[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302795
US9670210, Example 64 1-{[4-({[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302840
1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 138563722
US9670210, Example 68 1-{[4-(methoxymethyl)-4-(1-{[(1R,2S)-2-phenylcyclopropyl]amino}ethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118290924
US9994546, Example 50
CID 118292475
US9994546, Example 55
CID 118297869
US9994546, Example 105
CID 118297913
US9994546, Example 66
CID 118297914

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid (CID 118297846) is 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C2(CC(=O)O)CCC2)CC1.
What is the InChIKey of 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The InChIKey is NYIWGYPPKJPGTJ-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-28-17-22(16-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)23(8-5-9-23)15-21(26)27/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19?,20-/m1/s1.
What are the key properties of 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid has a molecular weight of 386.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid is sourced from PubChem (CID 118297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).