1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

C18H25NO4 — CID 82183436

IUPAC1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)CCN2CCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-2-3-13-23-15-8-6-14(7-9-15)17(20)10-12-19-11-4-5-16(19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)
InChIKeyNLLPOJOVKACNJP-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.99
Rot. Bonds9

About 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (PubChem CID 82183436) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
PubChem CID82183436
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)CCN2CCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-2-3-13-23-15-8-6-14(7-9-15)17(20)10-12-19-11-4-5-16(19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)
InChIKeyNLLPOJOVKACNJP-UHFFFAOYSA-N
XLogP2.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
CID 172742310
CID 172742310
1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
CID 19857694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (CID 82183436) is 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is CCCCOc1ccc(C(=O)CCN2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLLPOJOVKACNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-13-23-15-8-6-14(7-9-15)17(20)10-12-19-11-4-5-16(19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22).
What are the key properties of 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).