tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate

C25H30N2O4 — CID 58751595

IUPACtert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C(N(Cc2ccccc2)C(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30N2O4/c1-19-15-26(23(28)31-25(2,3)4)17-22(19)27(16-20-11-7-5-8-12-20)24(29)30-18-21-13-9-6-10-14-21/h5-14H,15-18H2,1-4H3
InChIKeyJDIYTGUIBCAHRJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58751595) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID58751595
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C(N(Cc2ccccc2)C(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30N2O4/c1-19-15-26(23(28)31-25(2,3)4)17-22(19)27(16-20-11-7-5-8-12-20)24(29)30-18-21-13-9-6-10-14-21/h5-14H,15-18H2,1-4H3
InChIKeyJDIYTGUIBCAHRJ-UHFFFAOYSA-N
XLogP5.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate (CID 58751595) is tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate is CC1=C(N(Cc2ccccc2)C(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is JDIYTGUIBCAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19-15-26(23(28)31-25(2,3)4)17-22(19)27(16-20-11-7-5-8-12-20)24(29)30-18-21-13-9-6-10-14-21/h5-14H,15-18H2,1-4H3.
What are the key properties of tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(phenylmethoxycarbonyl)amino]-4-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58751595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).