tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate

C25H28N2O3 — CID 24759361

IUPACtert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=CC3CN(Cc4ccccc4)CC3C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)26-20-11-9-18(10-12-20)21-13-19-15-27(16-22(19)23(21)28)14-17-7-5-4-6-8-17/h4-13,19,22H,14-16H2,1-3H3,(H,26,29)
InChIKeyRGSWRVWHTZEYMX-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate

tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate (PubChem CID 24759361) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate
PubChem CID24759361
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nametert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=CC3CN(Cc4ccccc4)CC3C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)26-20-11-9-18(10-12-20)21-13-19-15-27(16-22(19)23(21)28)14-17-7-5-4-6-8-17/h4-13,19,22H,14-16H2,1-3H3,(H,26,29)
InChIKeyRGSWRVWHTZEYMX-UHFFFAOYSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate (CID 24759361) is tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2=CC3CN(Cc4ccccc4)CC3C2=O)cc1.
What is the InChIKey of tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate?
The InChIKey is RGSWRVWHTZEYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)26-20-11-9-18(10-12-20)21-13-19-15-27(16-22(19)23(21)28)14-17-7-5-4-6-8-17/h4-13,19,22H,14-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate?
tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate is sourced from PubChem (CID 24759361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).