[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate

C18H21NO5 — CID 3230492

IUPAC[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21NO5/c1-12(17(20)19-10-15-6-4-8-22-15)24-18(21)14-9-13-5-2-3-7-16(13)23-11-14/h2-3,5,7,9,12,15H,4,6,8,10-11H2,1H3,(H,19,20)
InChIKeyIBNQLIDJXYPBCV-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.69
Rot. Bonds5

About [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate

[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 3230492) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate
PubChem CID3230492
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21NO5/c1-12(17(20)19-10-15-6-4-8-22-15)24-18(21)14-9-13-5-2-3-7-16(13)23-11-14/h2-3,5,7,9,12,15H,4,6,8,10-11H2,1H3,(H,19,20)
InChIKeyIBNQLIDJXYPBCV-UHFFFAOYSA-N
XLogP1.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2789933
N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 907403
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2401830
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2-methylphenoxy)propanamide
CID 2977623
N-Cyclopentyl-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-propionamide
CID 3111907
[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl] 2H-chromene-3-carboxylate
CID 3230502
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 3704430
[2-(Cyclopentylamino)-2-oxoethyl] 2-methoxybenzoate
CID 4162556
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-methoxybenzoate
CID 4188919
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 4421749

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate (CID 3230492) is [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate is CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1.
What is the InChIKey of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is IBNQLIDJXYPBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12(17(20)19-10-15-6-4-8-22-15)24-18(21)14-9-13-5-2-3-7-16(13)23-11-14/h2-3,5,7,9,12,15H,4,6,8,10-11H2,1H3,(H,19,20).
What are the key properties of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate?
[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 3230492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).