3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid

C22H23F2NO5 — CID 52934453

IUPAC3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OC[C@H]2CCCN(C(=O)CC(=O)O)C2)cc1
InChIInChI=1S/C22H23F2NO5/c1-29-20-10-19(24)18(23)9-17(20)15-4-6-16(7-5-15)30-13-14-3-2-8-25(12-14)21(26)11-22(27)28/h4-7,9-10,14H,2-3,8,11-13H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyNEDHTSGBTWMSPU-AWEZNQCLSA-N
MW419.42 g/mol
LogP3.73
Rot. Bonds7

About 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid

3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 52934453) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid
PubChem CID52934453
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OC[C@H]2CCCN(C(=O)CC(=O)O)C2)cc1
InChIInChI=1S/C22H23F2NO5/c1-29-20-10-19(24)18(23)9-17(20)15-4-6-16(7-5-15)30-13-14-3-2-8-25(12-14)21(26)11-22(27)28/h4-7,9-10,14H,2-3,8,11-13H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyNEDHTSGBTWMSPU-AWEZNQCLSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid (CID 52934453) is 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid is COc1cc(F)c(F)cc1-c1ccc(OC[C@H]2CCCN(C(=O)CC(=O)O)C2)cc1.
What is the InChIKey of 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is NEDHTSGBTWMSPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-29-20-10-19(24)18(23)9-17(20)15-4-6-16(7-5-15)30-13-14-3-2-8-25(12-14)21(26)11-22(27)28/h4-7,9-10,14H,2-3,8,11-13H2,1H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid?
3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 419.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 52934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).