[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C17H21NO4 — CID 3230491

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-11(15(19)18-17(2,3)4)22-16(20)13-9-12-7-5-6-8-14(12)21-10-13/h5-9,11H,10H2,1-4H3,(H,18,19)
InChIKeyWDUPWHRCOTUUKS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.31
Rot. Bonds3

About [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 3230491) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID3230491
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-11(15(19)18-17(2,3)4)22-16(20)13-9-12-7-5-6-8-14(12)21-10-13/h5-9,11H,10H2,1-4H3,(H,18,19)
InChIKeyWDUPWHRCOTUUKS-UHFFFAOYSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 4421749
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 4877306
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719
2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}ethyl pentanoate
CID 1712658
Acetic acid 2-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]ethyl ester
CID 2056403
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
2H-Chromene-3-carboxylic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 3227639
2H-Chromene-3-carboxylic acid 1-cyclopentylcarbamoyl-2-methyl-propyl ester
CID 3227645
2H-Chromene-3-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-ethyl ester
CID 3230492
2H-Chromene-3-carboxylic acid (4-fluoro-benzylcarbamoyl)-methyl ester
CID 8742418
2H-Chromene-3-carboxylic acid benzylcarbamoyl-methyl ester
CID 24981343

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 3230491) is [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is WDUPWHRCOTUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(15(19)18-17(2,3)4)22-16(20)13-9-12-7-5-6-8-14(12)21-10-13/h5-9,11H,10H2,1-4H3,(H,18,19).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 3230491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).