benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate

C14H18BrNO4 — CID 86729514

IUPACbenzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](OCCBr)C1
InChIInChI=1S/C14H18BrNO4/c15-6-7-19-13-9-16(8-12(13)17)14(18)20-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m1/s1
InChIKeyQGJNFDXTCSGVHG-CHWSQXEVSA-N
MW344.21 g/mol
LogP1.78
Rot. Bonds5

About benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate

benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 86729514) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID86729514
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namebenzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](OCCBr)C1
InChIInChI=1S/C14H18BrNO4/c15-6-7-19-13-9-16(8-12(13)17)14(18)20-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m1/s1
InChIKeyQGJNFDXTCSGVHG-CHWSQXEVSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate (CID 86729514) is benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](OCCBr)C1.
What is the InChIKey of benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QGJNFDXTCSGVHG-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18BrNO4/c15-6-7-19-13-9-16(8-12(13)17)14(18)20-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86729514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).