3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid

C22H34N2O3 — CID 118302932

IUPAC3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C22H34N2O3/c1-21(2,20(25)26)15-24-11-9-22(10-12-24,16-27-3)14-23-19-13-18(19)17-7-5-4-6-8-17/h4-8,18-19,23H,9-16H2,1-3H3,(H,25,26)/t18?,19-/m1/s1
InChIKeyWGYCNKYZDIDUSV-MUMRKEEXSA-N
MW374.52 g/mol
LogP2.97
Rot. Bonds9

About 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 118302932) has the molecular formula C22H34N2O3 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID118302932
Molecular FormulaC22H34N2O3
Molecular Weight374.52 g/mol
Exact Mass374.26
IUPAC Name3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C22H34N2O3/c1-21(2,20(25)26)15-24-11-9-22(10-12-24,16-27-3)14-23-19-13-18(19)17-7-5-4-6-8-17/h4-8,18-19,23H,9-16H2,1-3H3,(H,25,26)/t18?,19-/m1/s1
InChIKeyWGYCNKYZDIDUSV-MUMRKEEXSA-N
XLogP2.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 122640998
Incb-059872
CID 118290753
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 31 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302786
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
US10300051, Example 19
CID 118302887
US10300051, Example 8
CID 118302891
US10300051, Example 17
CID 118302892
US10300051, Example 20
CID 118302893
US10300051, Example 18
CID 118302925

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 118302932) is 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is WGYCNKYZDIDUSV-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-21(2,20(25)26)15-24-11-9-22(10-12-24,16-27-3)14-23-19-13-18(19)17-7-5-4-6-8-17/h4-8,18-19,23H,9-16H2,1-3H3,(H,25,26)/t18?,19-/m1/s1.
What are the key properties of 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 374.52 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118302932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).