6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid

C17H17NO5 — CID 146312832

IUPAC6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid
SMILESCOC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)co3)cc2)C1
InChIInChI=1S/C17H17NO5/c1-22-13-6-7-18(9-13)12-4-2-11(3-5-12)16-8-15(19)14(10-23-16)17(20)21/h2-5,8,10,13H,6-7,9H2,1H3,(H,20,21)
InChIKeyREMXTARNCOJJPV-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.23
Rot. Bonds4

About 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid

6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid (PubChem CID 146312832) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid
PubChem CID146312832
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid
SMILESCOC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)co3)cc2)C1
InChIInChI=1S/C17H17NO5/c1-22-13-6-7-18(9-13)12-4-2-11(3-5-12)16-8-15(19)14(10-23-16)17(20)21/h2-5,8,10,13H,6-7,9H2,1H3,(H,20,21)
InChIKeyREMXTARNCOJJPV-UHFFFAOYSA-N
XLogP2.23
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-4-oxopyran-3-carboxylate
CID 150761284
6-[3-chloro-4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methyl-4-oxopyridine-3-carboxylic acid
CID 160630166
1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 166541010
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90595310
N-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 97427532
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 71809591
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
CID 103535515
2-(3-methoxypyrrolidin-1-yl)quinoline-4-carboxylic acid
CID 103534285
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 90595480
2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809546

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid?
The IUPAC name of 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid (CID 146312832) is 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid.
What is the SMILES notation for 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid?
The canonical SMILES for 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid is COC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)co3)cc2)C1.
What is the InChIKey of 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid?
The InChIKey is REMXTARNCOJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-13-6-7-18(9-13)12-4-2-11(3-5-12)16-8-15(19)14(10-23-16)17(20)21/h2-5,8,10,13H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid?
6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxopyran-3-carboxylic acid is sourced from PubChem (CID 146312832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).