2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one

C16H18N2O3 — CID 115969507

IUPAC2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESCC(N)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C16H18N2O3/c1-10(17)11-6-7-18(9-11)16(20)15-8-13(19)12-4-2-3-5-14(12)21-15/h2-5,8,10-11H,6-7,9,17H2,1H3
InChIKeyLVKZNKNPNACDSS-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.60
Rot. Bonds2

About 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one

2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 115969507) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
PubChem CID115969507
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESCC(N)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C16H18N2O3/c1-10(17)11-6-7-18(9-11)16(20)15-8-13(19)12-4-2-3-5-14(12)21-15/h2-5,8,10-11H,6-7,9,17H2,1H3
InChIKeyLVKZNKNPNACDSS-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

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Related Compounds

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2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
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CID 95582758
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582759
2-[(3R)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 93480787
2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
CID 90590040
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
3-[1-(4-oxochromene-2-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159763
2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
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2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]chromen-4-one
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2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one (CID 115969507) is 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one is CC(N)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)C1.
What is the InChIKey of 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is LVKZNKNPNACDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(17)11-6-7-18(9-11)16(20)15-8-13(19)12-4-2-3-5-14(12)21-15/h2-5,8,10-11H,6-7,9,17H2,1H3.
What are the key properties of 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one?
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-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 2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 115969507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).