[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C15H21NO5 — CID 42925689

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO5/c1-8-7-11(17)20-9(2)12(8)14(19)21-10(3)13(18)16-15(4,5)6/h7,10H,1-6H3,(H,16,18)
InChIKeyPHQQLPZZVWPIHG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.72
Rot. Bonds3

About [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 42925689) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID42925689
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO5/c1-8-7-11(17)20-9(2)12(8)14(19)21-10(3)13(18)16-15(4,5)6/h7,10H,1-6H3,(H,16,18)
InChIKeyPHQQLPZZVWPIHG-UHFFFAOYSA-N
XLogP1.72
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 27057001
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273777
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273655
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42925677
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639441
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-5-methylthiophene-2-carboxylate
CID 61316392
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 18128449
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937877
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 42925689) is [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OC(C)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is PHQQLPZZVWPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-8-7-11(17)20-9(2)12(8)14(19)21-10(3)13(18)16-15(4,5)6/h7,10H,1-6H3,(H,16,18).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 42925689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).