tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate

C17H19NO5 — CID 166448088

IUPACtert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16(20)18-12(5-4-6-15(18)19)11-7-8-13-14(9-11)22-10-21-13/h4,6-9,12H,5,10H2,1-3H3/t12-/m1/s1
InChIKeyAXIKHKPXVZKABU-GFCCVEGCSA-N
MW317.34 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 166448088) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID166448088
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nametert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16(20)18-12(5-4-6-15(18)19)11-7-8-13-14(9-11)22-10-21-13/h4,6-9,12H,5,10H2,1-3H3/t12-/m1/s1
InChIKeyAXIKHKPXVZKABU-GFCCVEGCSA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
tert-butyl (2R)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 146168111
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 166448088) is tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is AXIKHKPXVZKABU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2,3)23-16(20)18-12(5-4-6-15(18)19)11-7-8-13-14(9-11)22-10-21-13/h4,6-9,12H,5,10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 166448088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).