tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate

C18H24BrNO2 — CID 57372199

IUPACtert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CBr)[C@@H](C=Cc2ccccc2)C1
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyIDLYIGODMPGYIU-HOTGVXAUSA-N
MW366.30 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate (PubChem CID 57372199) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
PubChem CID57372199
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nametert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CBr)[C@@H](C=Cc2ccccc2)C1
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyIDLYIGODMPGYIU-HOTGVXAUSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57372185
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 3-[(2R)-2-phenyl-2-trimethylsilyloxyethyl]azetidine-1-carboxylate
CID 162402021
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate (CID 57372199) is tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CBr)[C@@H](C=Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate?
The InChIKey is IDLYIGODMPGYIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57372199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).