3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid

C15H19NO3 — CID 104524669

IUPAC3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1COc2ccccc2C1(C(=O)O)N1CCCC1
InChIInChI=1S/C15H19NO3/c1-11-10-19-13-7-3-2-6-12(13)15(11,14(17)18)16-8-4-5-9-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18)
InChIKeyJLMVKZUCUBVKHE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.09
Rot. Bonds2

About 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid

3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 104524669) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID104524669
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1COc2ccccc2C1(C(=O)O)N1CCCC1
InChIInChI=1S/C15H19NO3/c1-11-10-19-13-7-3-2-6-12(13)15(11,14(17)18)16-8-4-5-9-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18)
InChIKeyJLMVKZUCUBVKHE-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524492
[4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524696
4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524522
4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524518
3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
CID 104524680
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
CID 104524864
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
[4-(cyclopentylamino)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524708
2-methyl-1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxylic acid
CID 104524836
[4-(cycloheptylamino)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524707
4-methyl-1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxylic acid
CID 104524822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid (CID 104524669) is 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid is CC1COc2ccccc2C1(C(=O)O)N1CCCC1.
What is the InChIKey of 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is JLMVKZUCUBVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-10-19-13-7-3-2-6-12(13)15(11,14(17)18)16-8-4-5-9-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid?
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 104524669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).