tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate

C16H22BrNO3 — CID 118297485

IUPACtert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1CC1C=CC(Br)=CC1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4,6-7,11,13H,5,8-10H2,1-3H3/t11?,13-/m0/s1
InChIKeyUEYBYAHWBXZVPU-YUZLPWPTSA-N
MW356.26 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 118297485) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID118297485
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1CC1C=CC(Br)=CC1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4,6-7,11,13H,5,8-10H2,1-3H3/t11?,13-/m0/s1
InChIKeyUEYBYAHWBXZVPU-YUZLPWPTSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate (CID 118297485) is tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@H]1CC1C=CC(Br)=CC1.
What is the InChIKey of tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is UEYBYAHWBXZVPU-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4,6-7,11,13H,5,8-10H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 118297485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).