2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid

C16H23NO4 — CID 54464897

IUPAC2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C16H23NO4/c18-12-14-6-3-8-17(14)9-4-10-21-15-7-2-1-5-13(15)11-16(19)20/h1-2,5,7,14,18H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyXEDKGOGPRPSFPN-AWEZNQCLSA-N
MW293.36 g/mol
LogP1.54
Rot. Bonds8

About 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid

2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid (PubChem CID 54464897) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
PubChem CID54464897
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C16H23NO4/c18-12-14-6-3-8-17(14)9-4-10-21-15-7-2-1-5-13(15)11-16(19)20/h1-2,5,7,14,18H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyXEDKGOGPRPSFPN-AWEZNQCLSA-N
XLogP1.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.54
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

2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 174697485
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
[(2S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 78942355
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
[1-[[1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753162
3-[1-[3-(2-aminophenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62466981
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
3-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 111103083
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid (CID 54464897) is 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid?
The InChIKey is XEDKGOGPRPSFPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c18-12-14-6-3-8-17(14)9-4-10-21-15-7-2-1-5-13(15)11-16(19)20/h1-2,5,7,14,18H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid?
2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 54464897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).