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

C23H33FN2O3 — CID 118302748

IUPAC1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccc(F)cc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-19(20)17-3-5-18(24)6-4-17)9-11-26(12-10-22)15-23(21(27)28)7-2-8-23/h3-6,19-20,25H,2,7-16H2,1H3,(H,27,28)/t19?,20-/m1/s1
InChIKeyOZJHFMNLEWWPQT-GFOWMXPYSA-N
MW404.53 g/mol
LogP3.25
Rot. Bonds9

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

1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118302748) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118302748
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccc(F)cc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-19(20)17-3-5-18(24)6-4-17)9-11-26(12-10-22)15-23(21(27)28)7-2-8-23/h3-6,19-20,25H,2,7-16H2,1H3,(H,27,28)/t19?,20-/m1/s1
InChIKeyOZJHFMNLEWWPQT-GFOWMXPYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118302748) is 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CN[C@@H]2CC2c2ccc(F)cc2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is OZJHFMNLEWWPQT-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-29-16-22(14-25-20-13-19(20)17-3-5-18(24)6-4-17)9-11-26(12-10-22)15-23(21(27)28)7-2-8-23/h3-6,19-20,25H,2,7-16H2,1H3,(H,27,28)/t19?,20-/m1/s1.
What are the key properties of 1-[[4-[[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[[[(1R)-2-(4-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-(4-fluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118302748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).