[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate

C17H21NO4 — CID 8742976

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C17H21NO4/c1-3-14(4-2)18-16(19)11-22-17(20)13-9-12-7-5-6-8-15(12)21-10-13/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyZWQMEYBQBQLILF-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.31
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate (PubChem CID 8742976) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
PubChem CID8742976
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C17H21NO4/c1-3-14(4-2)18-16(19)11-22-17(20)13-9-12-7-5-6-8-15(12)21-10-13/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyZWQMEYBQBQLILF-UHFFFAOYSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
CID 8748961
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747153
[2-(methylcarbamoylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743856
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 18158022
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747092
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46609804
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate (CID 8742976) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate is CCC(CC)NC(=O)COC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate?
The InChIKey is ZWQMEYBQBQLILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-14(4-2)18-16(19)11-22-17(20)13-9-12-7-5-6-8-15(12)21-10-13/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8742976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).