tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C17H24BrNO4 — CID 67169141

IUPACtert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCO)[C@@H](c2cccc(Br)c2O)C1
InChIInChI=1S/C17H24BrNO4/c1-17(2,3)23-16(22)19-9-11(7-8-20)13(10-19)12-5-4-6-14(18)15(12)21/h4-6,11,13,20-21H,7-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyKJURHOLUMHPRRQ-AAEUAGOBSA-N
MW386.29 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 67169141) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID67169141
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Nametert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCO)[C@@H](c2cccc(Br)c2O)C1
InChIInChI=1S/C17H24BrNO4/c1-17(2,3)23-16(22)19-9-11(7-8-20)13(10-19)12-5-4-6-14(18)15(12)21/h4-6,11,13,20-21H,7-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyKJURHOLUMHPRRQ-AAEUAGOBSA-N
XLogP3.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57372185
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 67169141) is tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCO)[C@@H](c2cccc(Br)c2O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is KJURHOLUMHPRRQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-17(2,3)23-16(22)19-9-11(7-8-20)13(10-19)12-5-4-6-14(18)15(12)21/h4-6,11,13,20-21H,7-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(3-bromo-2-hydroxyphenyl)-4-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67169141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).