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

C24H33F2NO3 — CID 148626798

IUPAC1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CC[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H33F2NO3/c1-30-16-23(8-5-18-13-19(18)17-3-4-20(25)21(26)14-17)9-11-27(12-10-23)15-24(22(28)29)6-2-7-24/h3-4,14,18-19H,2,5-13,15-16H2,1H3,(H,28,29)/t18-,19?/m1/s1
InChIKeyNHJAASHBKHQDSH-MRTLOADZSA-N
MW421.53 g/mol
LogP4.83
Rot. Bonds9

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

1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 148626798) has the molecular formula C24H33F2NO3 and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID148626798
Molecular FormulaC24H33F2NO3
Molecular Weight421.53 g/mol
Exact Mass421.24
IUPAC Name1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CC[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H33F2NO3/c1-30-16-23(8-5-18-13-19(18)17-3-4-20(25)21(26)14-17)9-11-27(12-10-23)15-24(22(28)29)6-2-7-24/h3-4,14,18-19H,2,5-13,15-16H2,1H3,(H,28,29)/t18-,19?/m1/s1
InChIKeyNHJAASHBKHQDSH-MRTLOADZSA-N
XLogP4.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 148626798) is 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CC[C@@H]2CC2c2ccc(F)c(F)c2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NHJAASHBKHQDSH-MRTLOADZSA-N. The full InChI is InChI=1S/C24H33F2NO3/c1-30-16-23(8-5-18-13-19(18)17-3-4-20(25)21(26)14-17)9-11-27(12-10-23)15-24(22(28)29)6-2-7-24/h3-4,14,18-19H,2,5-13,15-16H2,1H3,(H,28,29)/t18-,19?/m1/s1.
What are the key properties of 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 421.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 148626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).