5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid

C20H29NO4 — CID 66988550

IUPAC5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
SMILESCC(C)(C)c1ccc([C@@H](OCCCCC(=O)O)C2CCC(=O)N2)cc1
InChIInChI=1S/C20H29NO4/c1-20(2,3)15-9-7-14(8-10-15)19(16-11-12-17(22)21-16)25-13-5-4-6-18(23)24/h7-10,16,19H,4-6,11-13H2,1-3H3,(H,21,22)(H,23,24)/t16?,19-/m1/s1
InChIKeyWZUWPHGHAFNJAW-LRTDYKAYSA-N
MW347.46 g/mol
LogP3.58
Rot. Bonds8

About 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid

5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid (PubChem CID 66988550) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
PubChem CID66988550
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
SMILESCC(C)(C)c1ccc([C@@H](OCCCCC(=O)O)C2CCC(=O)N2)cc1
InChIInChI=1S/C20H29NO4/c1-20(2,3)15-9-7-14(8-10-15)19(16-11-12-17(22)21-16)25-13-5-4-6-18(23)24/h7-10,16,19H,4-6,11-13H2,1-3H3,(H,21,22)(H,23,24)/t16?,19-/m1/s1
InChIKeyWZUWPHGHAFNJAW-LRTDYKAYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid?
The IUPAC name of 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid (CID 66988550) is 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid.
What is the SMILES notation for 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid?
The canonical SMILES for 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid is CC(C)(C)c1ccc([C@@H](OCCCCC(=O)O)C2CCC(=O)N2)cc1.
What is the InChIKey of 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid?
The InChIKey is WZUWPHGHAFNJAW-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)15-9-7-14(8-10-15)19(16-11-12-17(22)21-16)25-13-5-4-6-18(23)24/h7-10,16,19H,4-6,11-13H2,1-3H3,(H,21,22)(H,23,24)/t16?,19-/m1/s1.
What are the key properties of 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid?
5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid is sourced from PubChem (CID 66988550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).