1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid

C23H29NO3 — CID 14623717

IUPAC1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCCCOc1ccccc1CCc1ccccc1
InChIInChI=1S/C23H29NO3/c25-23(26)21-12-8-17-24(21)16-6-7-18-27-22-13-5-4-11-20(22)15-14-19-9-2-1-3-10-19/h1-5,9-11,13,21H,6-8,12,14-18H2,(H,25,26)
InChIKeyHNWRDPMIUFAEPM-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.18
Rot. Bonds10

About 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid

1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid (PubChem CID 14623717) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid
PubChem CID14623717
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCCCOc1ccccc1CCc1ccccc1
InChIInChI=1S/C23H29NO3/c25-23(26)21-12-8-17-24(21)16-6-7-18-27-22-13-5-4-11-20(22)15-14-19-9-2-1-3-10-19/h1-5,9-11,13,21H,6-8,12,14-18H2,(H,25,26)
InChIKeyHNWRDPMIUFAEPM-UHFFFAOYSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 18678296
{1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidin-3-yl}-acetic acid methyl ester
CID 23553367
(S)-1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44342007
2-[methyl-[(2R)-1-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939787
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10524733
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenoxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10546918
(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10596851
(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-methyl-4-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10597645
(2S,3S,4S)-3-Carboxymethyl-4-{1-[3-(3,3-diphenyl-propoxy)-phenyl]-vinyl}-pyrrolidine-2-carboxylic acid
CID 10672549
(2S,3S,4S)-3-Carboxymethyl-4-{1-[4-(5-phenyl-pentyloxy)-phenyl]-vinyl}-pyrrolidine-2-carboxylic acid
CID 10694271
{[4-(4-Benzyl-phenoxy)-butyl]-methyl-amino}-acetic acid
CID 11088726
methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 46904723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid (CID 14623717) is 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCCCOc1ccccc1CCc1ccccc1.
What is the InChIKey of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HNWRDPMIUFAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c25-23(26)21-12-8-17-24(21)16-6-7-18-27-22-13-5-4-11-20(22)15-14-19-9-2-1-3-10-19/h1-5,9-11,13,21H,6-8,12,14-18H2,(H,25,26).
What are the key properties of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid?
1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).