1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C23H33FN2O3 — CID 118302840

IUPAC1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2F)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-18(20)17-5-2-3-6-19(17)24)9-11-26(12-10-22)15-23(21(27)28)7-4-8-23/h2-3,5-6,18,20,25H,4,7-16H2,1H3,(H,27,28)/t18?,20-/m1/s1
InChIKeyDBQQHVYQBKLGRT-ROPPNANJSA-N
MW404.53 g/mol
LogP3.25
Rot. Bonds9

About 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118302840) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118302840
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2F)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-18(20)17-5-2-3-6-19(17)24)9-11-26(12-10-22)15-23(21(27)28)7-4-8-23/h2-3,5-6,18,20,25H,4,7-16H2,1H3,(H,27,28)/t18?,20-/m1/s1
InChIKeyDBQQHVYQBKLGRT-ROPPNANJSA-N
XLogP3.25
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]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 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
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
US10300051, Example 16
CID 118302927

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118302840) is 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CN[C@@H]2CC2c2ccccc2F)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is DBQQHVYQBKLGRT-ROPPNANJSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-18(20)17-5-2-3-6-19(17)24)9-11-26(12-10-22)15-23(21(27)28)7-4-8-23/h2-3,5-6,18,20,25H,4,7-16H2,1H3,(H,27,28)/t18?,20-/m1/s1.
What are the key properties of 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 404.53 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[(1R)-2-(2-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118302840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).