tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate

C25H39BrN2O4 — CID 66705859

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)CC(O)CNC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39BrN2O4/c1-7-24(5,6)16-20(29)17-27-21(30)25(15-18-9-11-19(26)12-10-18)13-8-14-28(25)22(31)32-23(2,3)4/h9-12,20,29H,7-8,13-17H2,1-6H3,(H,27,30)
InChIKeyNLZYCURVRVYWFJ-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.06
Rot. Bonds8

About tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66705859) has the molecular formula C25H39BrN2O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID66705859
Molecular FormulaC25H39BrN2O4
Molecular Weight511.50 g/mol
Exact Mass510.21
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)CC(O)CNC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39BrN2O4/c1-7-24(5,6)16-20(29)17-27-21(30)25(15-18-9-11-19(26)12-10-18)13-8-14-28(25)22(31)32-23(2,3)4/h9-12,20,29H,7-8,13-17H2,1-6H3,(H,27,30)
InChIKeyNLZYCURVRVYWFJ-UHFFFAOYSA-N
XLogP5.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate (CID 66705859) is tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate is CCC(C)(C)CC(O)CNC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NLZYCURVRVYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O4/c1-7-24(5,6)16-20(29)17-27-21(30)25(15-18-9-11-19(26)12-10-18)13-8-14-28(25)22(31)32-23(2,3)4/h9-12,20,29H,7-8,13-17H2,1-6H3,(H,27,30).
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl]-2-[(2-hydroxy-4,4-dimethylhexyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66705859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).