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

C22H32N2O3 — CID 138563722

IUPAC1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C22H32N2O3/c1-27-16-21(15-23-19-14-18(19)17-6-3-2-4-7-17)10-12-24(13-11-21)22(20(25)26)8-5-9-22/h2-4,6-7,18-19,23H,5,8-16H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyPGXHZGDKDICAAG-RBUKOAKNSA-N
MW372.51 g/mol
LogP2.87
Rot. Bonds8

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

1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 138563722) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid
PubChem CID138563722
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C22H32N2O3/c1-27-16-21(15-23-19-14-18(19)17-6-3-2-4-7-17)10-12-24(13-11-21)22(20(25)26)8-5-9-22/h2-4,6-7,18-19,23H,5,8-16H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyPGXHZGDKDICAAG-RBUKOAKNSA-N
XLogP2.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-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 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
US9670210, Example 68 1-{[4-(methoxymethyl)-4-(1-{[(1R,2S)-2-phenylcyclopropyl]amino}ethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118290924
US9994546, Example 54
CID 118297846
US9994546, Example 55
CID 118297869
US9994546, Example 105
CID 118297913
US9670210, Example 36 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302741
US9670210, Example 92 1-{[4-[(cyclobutylmethoxy)methyl]-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid (CID 138563722) is 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid is COCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(C2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is PGXHZGDKDICAAG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-27-16-21(15-23-19-14-18(19)17-6-3-2-4-7-17)10-12-24(13-11-21)22(20(25)26)8-5-9-22/h2-4,6-7,18-19,23H,5,8-16H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid?
1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138563722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).