tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate

C15H20BrNO3 — CID 10860795

IUPACtert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-9-12(18)8-13(17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyAGSKJZCTRYYLNO-CHWSQXEVSA-N
MW342.23 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10860795) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10860795
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-9-12(18)8-13(17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyAGSKJZCTRYYLNO-CHWSQXEVSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-Bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595803
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56596486
(3R,5S)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 56596488
(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995995
(3S,5S)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 70498651
(3R,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 70498495
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
CID 12194286
Boc-L-4-Bromophenylalaninol
CID 57594215
tert-butyl N-((1S)-1-(4-bromophenyl)-2-hydroxyethyl)carbamate
CID 124518156
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
Carbamic acid, N-[(1R)-2-(4-bromophenyl)-1-(hydroxymethyl)ethyl]-, 1,1-dimethylethyl ester
CID 97114211
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate (CID 10860795) is tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AGSKJZCTRYYLNO-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-9-12(18)8-13(17)10-4-6-11(16)7-5-10/h4-7,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10860795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).