tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate

C29H29NO3 — CID 12965937

IUPACtert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)c2ccccc2)=CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO3/c1-29(2,3)33-28(32)25-19-24(27(31)23-17-11-6-12-18-23)20-30(25)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,20,25-26H,19H2,1-3H3
InChIKeyROXIMIYRVIQQCA-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate

tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate (PubChem CID 12965937) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate
PubChem CID12965937
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Nametert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)c2ccccc2)=CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO3/c1-29(2,3)33-28(32)25-19-24(27(31)23-17-11-6-12-18-23)20-30(25)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,20,25-26H,19H2,1-3H3
InChIKeyROXIMIYRVIQQCA-UHFFFAOYSA-N
XLogP5.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
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trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
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2-O-tert-butyl 4-O-methyl (2R)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
CID 121299750
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate
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1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate (CID 12965937) is tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)c2ccccc2)=CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is ROXIMIYRVIQQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-29(2,3)33-28(32)25-19-24(27(31)23-17-11-6-12-18-23)20-30(25)26(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,20,25-26H,19H2,1-3H3.
What are the key properties of tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate?
tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 12965937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).