tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate

C17H21NO5 — CID 14964516

IUPACtert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
SMILESCOC1=CC(=O)N(Cc2ccccc2)C1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-16(2,3)23-15(20)17(21)13(22-4)10-14(19)18(17)11-12-8-6-5-7-9-12/h5-10,21H,11H2,1-4H3
InChIKeySPFPZIAZBMSBKR-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.59
Rot. Bonds4

About tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate

tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate (PubChem CID 14964516) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
PubChem CID14964516
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
SMILESCOC1=CC(=O)N(Cc2ccccc2)C1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-16(2,3)23-15(20)17(21)13(22-4)10-14(19)18(17)11-12-8-6-5-7-9-12/h5-10,21H,11H2,1-4H3
InChIKeySPFPZIAZBMSBKR-UHFFFAOYSA-N
XLogP1.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-Dimethylethyl 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylate
CID 54691691
Methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate
CID 134861483
Dimethyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 135003562
Dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
CID 135008756
Ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 135032454
6-[Benzyl(methyl)carbamoyl]-4-oxopyran-2-carboxylic acid
CID 59356743
(E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 67229770
(E)-4-[3-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-oxopropoxy]-4-oxobut-2-enoic acid
CID 67229771
4-[1-[Benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 67229772
4-[3-[Benzyl-(2-ethoxy-2-oxoethyl)amino]-3-oxopropoxy]-4-oxobut-2-enoic acid
CID 67229773
(E)-4-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 67281681
4-[2-[Benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 67281683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate (CID 14964516) is tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate is COC1=CC(=O)N(Cc2ccccc2)C1(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate?
The InChIKey is SPFPZIAZBMSBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16(2,3)23-15(20)17(21)13(22-4)10-14(19)18(17)11-12-8-6-5-7-9-12/h5-10,21H,11H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate?
tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate is sourced from PubChem (CID 14964516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).