4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid

C18H23F2NO5S — CID 118000709

IUPAC4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C18H23F2NO5S/c1-27(24,25)17-15(19)6-11(7-16(17)20)9-26-10-13-8-14(13)12-2-4-21(5-3-12)18(22)23/h6-7,12-14H,2-5,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKIOQAOOEEXLZLZ-UONOGXRCSA-N
MW403.45 g/mol
LogP2.91
Rot. Bonds6

About 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid

4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid (PubChem CID 118000709) has the molecular formula C18H23F2NO5S and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
PubChem CID118000709
Molecular FormulaC18H23F2NO5S
Molecular Weight403.45 g/mol
Exact Mass403.13
IUPAC Name4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C18H23F2NO5S/c1-27(24,25)17-15(19)6-11(7-16(17)20)9-26-10-13-8-14(13)12-2-4-21(5-3-12)18(22)23/h6-7,12-14H,2-5,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKIOQAOOEEXLZLZ-UONOGXRCSA-N
XLogP2.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid (CID 118000709) is 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The InChIKey is KIOQAOOEEXLZLZ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23F2NO5S/c1-27(24,25)17-15(19)6-11(7-16(17)20)9-26-10-13-8-14(13)12-2-4-21(5-3-12)18(22)23/h6-7,12-14H,2-5,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118000709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).