[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate

C22H23NO4 — CID 8748961

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-8-19(16-9-4-3-5-10-16)23-21(24)15-27-22(25)18-13-17-11-6-7-12-20(17)26-14-18/h3-7,9-13,19H,2,8,14-15H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIOKKONWREIQNBN-LJQANCHMSA-N
MW365.43 g/mol
LogP3.66
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate (PubChem CID 8748961) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
PubChem CID8748961
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-8-19(16-9-4-3-5-10-16)23-21(24)15-27-22(25)18-13-17-11-6-7-12-20(17)26-14-18/h3-7,9-13,19H,2,8,14-15H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIOKKONWREIQNBN-LJQANCHMSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
CID 8748933
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747153
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747092
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate (CID 8748961) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate is CCC[C@@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate?
The InChIKey is IOKKONWREIQNBN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-8-19(16-9-4-3-5-10-16)23-21(24)15-27-22(25)18-13-17-11-6-7-12-20(17)26-14-18/h3-7,9-13,19H,2,8,14-15H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8748961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).