1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C23H32F2N2O3 — CID 118302795

IUPAC1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H32F2N2O3/c1-30-15-22(7-9-27(10-8-22)14-23(21(28)29)5-2-6-23)13-26-20-12-17(20)16-3-4-18(24)19(25)11-16/h3-4,11,17,20,26H,2,5-10,12-15H2,1H3,(H,28,29)/t17?,20-/m1/s1
InChIKeyLGJFYWUUUVYYBG-UUSAFJCLSA-N
MW422.52 g/mol
LogP3.39
Rot. Bonds9

About 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118302795) has the molecular formula C23H32F2N2O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118302795
Molecular FormulaC23H32F2N2O3
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H32F2N2O3/c1-30-15-22(7-9-27(10-8-22)14-23(21(28)29)5-2-6-23)13-26-20-12-17(20)16-3-4-18(24)19(25)11-16/h3-4,11,17,20,26H,2,5-10,12-15H2,1H3,(H,28,29)/t17?,20-/m1/s1
InChIKeyLGJFYWUUUVYYBG-UUSAFJCLSA-N
XLogP3.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118290753
CID 118290753
CID 118297854
CID 118297854
CID 118302748
CID 118302748
CID 118302786
CID 118302786
CID 118302792
CID 118302792
CID 118302840
CID 118302840
CID 118302887
CID 118302887
CID 118302891
CID 118302891
CID 118302892
CID 118302892
CID 118302893
CID 118302893
CID 118302925
CID 118302925
CID 118302927
CID 118302927

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118302795) is 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CN[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LGJFYWUUUVYYBG-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H32F2N2O3/c1-30-15-22(7-9-27(10-8-22)14-23(21(28)29)5-2-6-23)13-26-20-12-17(20)16-3-4-18(24)19(25)11-16/h3-4,11,17,20,26H,2,5-10,12-15H2,1H3,(H,28,29)/t17?,20-/m1/s1.
What are the key properties of 1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[[[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 3.39, 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-(3,4-difluorophenyl)cyclopropyl]amino]methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118302795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).