2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid

C18H24F3NO4 — CID 163376954

IUPAC2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(CCCOC[C@@H]1CCCN1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c19-18(20,21)17(16(23)24,26-12-14-6-2-1-3-7-14)9-5-11-25-13-15-8-4-10-22-15/h1-3,6-7,15,22H,4-5,8-13H2,(H,23,24)/t15-,17?/m0/s1
InChIKeyADSVOBINAUPMTB-MYJWUSKBSA-N
MW375.39 g/mol
LogP3.14
Rot. Bonds10

About 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid

2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid (PubChem CID 163376954) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid
PubChem CID163376954
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Name2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(CCCOC[C@@H]1CCCN1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c19-18(20,21)17(16(23)24,26-12-14-6-2-1-3-7-14)9-5-11-25-13-15-8-4-10-22-15/h1-3,6-7,15,22H,4-5,8-13H2,(H,23,24)/t15-,17?/m0/s1
InChIKeyADSVOBINAUPMTB-MYJWUSKBSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
CID 172558844
2-(4,4,4-trifluorobutoxymethyl)pyrrolidine
CID 115514545
(2R)-2-(4,4,4-trifluorobutoxymethyl)pyrrolidine
CID 102820223
benzyl N-[[(2R)-piperidin-2-yl]methyl]-N-(trifluoromethyl)carbamate
CID 97168559
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
N-benzyl-2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 89362918
(2S)-2-(phenylmethoxymethyl)azetidine
CID 86324293
[4-(pyrrolidin-2-ylmethoxymethyl)phenyl]methanol
CID 106937811
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69153815
2-[(3-bromophenyl)methoxymethyl]pyrrolidine
CID 62333428

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid (CID 163376954) is 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid is O=C(O)C(CCCOC[C@@H]1CCCN1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid?
The InChIKey is ADSVOBINAUPMTB-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H24F3NO4/c19-18(20,21)17(16(23)24,26-12-14-6-2-1-3-7-14)9-5-11-25-13-15-8-4-10-22-15/h1-3,6-7,15,22H,4-5,8-13H2,(H,23,24)/t15-,17?/m0/s1.
What are the key properties of 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid?
2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid has a molecular weight of 375.39 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 163376954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).