1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C26H38N2O3 — CID 118302749

IUPAC1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(COCC3CCC3)CC2)CC1
InChIInChI=1S/C26H38N2O3/c29-24(30)26(9-10-26)18-28-13-11-25(12-14-28,19-31-16-20-5-4-6-20)17-27-23-15-22(23)21-7-2-1-3-8-21/h1-3,7-8,20,22-23,27H,4-6,9-19H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyHAOQZWCUJFVTPM-OZAIVSQSSA-N
MW426.60 g/mol
LogP3.90
Rot. Bonds11

About 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118302749) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID118302749
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(COCC3CCC3)CC2)CC1
InChIInChI=1S/C26H38N2O3/c29-24(30)26(9-10-26)18-28-13-11-25(12-14-28,19-31-16-20-5-4-6-20)17-27-23-15-22(23)21-7-2-1-3-8-21/h1-3,7-8,20,22-23,27H,4-6,9-19H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyHAOQZWCUJFVTPM-OZAIVSQSSA-N
XLogP3.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic 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 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
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 54
CID 118297846
US9994546, Example 55
CID 118297869

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 118302749) is 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(COCC3CCC3)CC2)CC1.
What is the InChIKey of 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HAOQZWCUJFVTPM-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H38N2O3/c29-24(30)26(9-10-26)18-28-13-11-25(12-14-28,19-31-16-20-5-4-6-20)17-27-23-15-22(23)21-7-2-1-3-8-21/h1-3,7-8,20,22-23,27H,4-6,9-19H2,(H,29,30)/t22?,23-/m1/s1.
What are the key properties of 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 426.60 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).