3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one

C16H18N2O3 — CID 115491991

IUPAC3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one
SMILESCC1CC(CN)CN1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H18N2O3/c1-10-6-11(8-17)9-18(10)15(19)13-7-12-4-2-3-5-14(12)21-16(13)20/h2-5,7,10-11H,6,8-9,17H2,1H3
InChIKeyXTVCLGVIYCQNIQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.60
Rot. Bonds2

About 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one

3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 115491991) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one
PubChem CID115491991
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one
SMILESCC1CC(CN)CN1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H18N2O3/c1-10-6-11(8-17)9-18(10)15(19)13-7-12-4-2-3-5-14(12)21-16(13)20/h2-5,7,10-11H,6,8-9,17H2,1H3
InChIKeyXTVCLGVIYCQNIQ-UHFFFAOYSA-N
XLogP1.60
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpiperazine-1-carbonyl)chromen-2-one
CID 62672423
3-(2-methyl-4-phenylpiperazine-1-carbonyl)chromen-2-one
CID 110741146
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-fluorophenyl)methanone
CID 113322442
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
3-(2-oxochromene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43097182
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 115491771
3-(2-oxochromene-3-carbonyl)-1,3-oxazolidin-2-one
CID 102136563
3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
CID 119594343

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one (CID 115491991) is 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one is CC1CC(CN)CN1C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is XTVCLGVIYCQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-11(8-17)9-18(10)15(19)13-7-12-4-2-3-5-14(12)21-16(13)20/h2-5,7,10-11H,6,8-9,17H2,1H3.
What are the key properties of 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one?
3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 115491991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).