tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate

C16H21NO2 — CID 11345968

IUPACtert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C(c2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21NO2/c1-12-10-17(15(18)19-16(2,3)4)11-14(12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3
InChIKeyTULSSBKFSYNEQN-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11345968) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID11345968
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C(c2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21NO2/c1-12-10-17(15(18)19-16(2,3)4)11-14(12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3
InChIKeyTULSSBKFSYNEQN-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid
CID 58977585
3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
CID 71270165
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11198879
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
tert-butyl 3-(2-phenylpropan-2-yl)imidazolidine-1-carboxylate
CID 11822401
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 11345968) is tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate is CC1=C(c2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is TULSSBKFSYNEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-10-17(15(18)19-16(2,3)4)11-14(12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).