2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid

C21H24N2O6 — CID 91096514

IUPAC2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24N2O6/c1-14-16(19(25)26)10-11-22-18(14)29-20(27)23(21(2,3)4)12-17(24)28-13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,25,26)
InChIKeyMNKGGPKVHXHTRP-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.43
Rot. Bonds6

About 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid

2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid (PubChem CID 91096514) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
PubChem CID91096514
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24N2O6/c1-14-16(19(25)26)10-11-22-18(14)29-20(27)23(21(2,3)4)12-17(24)28-13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,25,26)
InChIKeyMNKGGPKVHXHTRP-UHFFFAOYSA-N
XLogP3.43
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
CID 90876909
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
CID 66675139
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid (CID 91096514) is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid is Cc1c(C(=O)O)ccnc1OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid?
The InChIKey is MNKGGPKVHXHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14-16(19(25)26)10-11-22-18(14)29-20(27)23(21(2,3)4)12-17(24)28-13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid?
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 91096514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).