1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid

C18H25NO5 — CID 119353645

IUPAC1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1OCCC(C)C
InChIInChI=1S/C18H25NO5/c1-12(2)7-9-24-15-5-4-13(10-16(15)23-3)17(20)19-8-6-14(11-19)18(21)22/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyHRNIJVAKNJIDHU-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.67
Rot. Bonds7

About 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid

1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353645) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119353645
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1OCCC(C)C
InChIInChI=1S/C18H25NO5/c1-12(2)7-9-24-15-5-4-13(10-16(15)23-3)17(20)19-8-6-14(11-19)18(21)22/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyHRNIJVAKNJIDHU-UHFFFAOYSA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
[1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55507501
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579815
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
N-(5-chloro-2-pyridinyl)-1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxamide
CID 55931538
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 119353645) is 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1OCCC(C)C.
What is the InChIKey of 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HRNIJVAKNJIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)7-9-24-15-5-4-13(10-16(15)23-3)17(20)19-8-6-14(11-19)18(21)22/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid?
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).