1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C24H36N2O3 — CID 123428577

IUPAC1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(C(C)NC2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28)
InChIKeyNKYSMFSRMSTFJE-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.50
Rot. Bonds9

About 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 123428577) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID123428577
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(C(C)NC2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28)
InChIKeyNKYSMFSRMSTFJE-UHFFFAOYSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 141462951
1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 148626798
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 160793956
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144903339
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidine-1-carboxylic acid
CID 174804524
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 118290857
2-(methoxymethyl)-3-[1-[(2-phenylcyclopropyl)carbamoyl]cyclopentyl]propanoic acid
CID 70094822
1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 118319871
(4-hydroxypiperidin-1-yl)-[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methanone
CID 123698897

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 123428577) is 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(C(C)NC2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NKYSMFSRMSTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28).
What are the key properties of 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)-4-[1-[(2-phenylcyclopropyl)amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123428577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).