tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate

C15H20BrNO3 — CID 58315578

IUPACtert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-8-12(13(18)9-17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyYBFJMOOWVSJWDM-QWHCGFSZSA-N
MW342.23 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58315578) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58315578
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-8-12(13(18)9-17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyYBFJMOOWVSJWDM-QWHCGFSZSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate (CID 58315578) is tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YBFJMOOWVSJWDM-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-8-12(13(18)9-17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58315578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).