N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C17H23BrN2O — CID 102890840

IUPACN-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(NC(=O)C1NCC2CCCC21)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c1-17(2,12-6-8-13(18)9-7-12)20-16(21)15-14-5-3-4-11(14)10-19-15/h6-9,11,14-15,19H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyKWKWUOXYCPHURN-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.19
Rot. Bonds3

About N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102890840) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102890840
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(NC(=O)C1NCC2CCCC21)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c1-17(2,12-6-8-13(18)9-7-12)20-16(21)15-14-5-3-4-11(14)10-19-15/h6-9,11,14-15,19H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyKWKWUOXYCPHURN-UHFFFAOYSA-N
XLogP3.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102890840) is N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is CC(C)(NC(=O)C1NCC2CCCC21)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is KWKWUOXYCPHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-17(2,12-6-8-13(18)9-7-12)20-16(21)15-14-5-3-4-11(14)10-19-15/h6-9,11,14-15,19H,3-5,10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 351.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102890840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).