(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C17H23NO4 — CID 9147382

IUPAC(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-9-22-15-7-5-13(6-8-15)11-18-12-14(17(20)21)10-16(18)19/h5-8,14H,2-4,9-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyHZLLYJQFDXCVPI-CQSZACIVSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds8

About (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 9147382) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID9147382
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-9-22-15-7-5-13(6-8-15)11-18-12-14(17(20)21)10-16(18)19/h5-8,14H,2-4,9-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyHZLLYJQFDXCVPI-CQSZACIVSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.69
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

1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22682329
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 9147382) is (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1.
What is the InChIKey of (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HZLLYJQFDXCVPI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-9-22-15-7-5-13(6-8-15)11-18-12-14(17(20)21)10-16(18)19/h5-8,14H,2-4,9-12H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 9147382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).