tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate

C20H27NO5 — CID 15780234

IUPACtert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)=C(OC(C)(C)C)C1=O
InChIInChI=1S/C20H27NO5/c1-19(2,3)25-16-15(24-13-14-10-8-7-9-11-14)12-21(17(16)22)18(23)26-20(4,5)6/h7-11H,12-13H2,1-6H3
InChIKeyYSIQNXKGBAPSAG-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate

tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate (PubChem CID 15780234) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
PubChem CID15780234
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)=C(OC(C)(C)C)C1=O
InChIInChI=1S/C20H27NO5/c1-19(2,3)25-16-15(24-13-14-10-8-7-9-11-14)12-21(17(16)22)18(23)26-20(4,5)6/h7-11H,12-13H2,1-6H3
InChIKeyYSIQNXKGBAPSAG-UHFFFAOYSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
tert-butyl 4-phenylmethoxy-5-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 166005302
tert-butyl 6-phenylmethoxy-3H-benzo[f]quinoline-4-carboxylate
CID 11036500
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10043647
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate (CID 15780234) is tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccccc2)=C(OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate?
The InChIKey is YSIQNXKGBAPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2,3)25-16-15(24-13-14-10-8-7-9-11-14)12-21(17(16)22)18(23)26-20(4,5)6/h7-11H,12-13H2,1-6H3.
What are the key properties of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate?
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 15780234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).