methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate

C12H14BrNO3 — CID 98006403

IUPACmethyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2)CN1
InChIInChI=1S/C12H14BrNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyXYHOQJPKYCQOAN-MNOVXSKESA-N
MW300.15 g/mol
LogP1.73
Rot. Bonds3

About methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate (PubChem CID 98006403) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
PubChem CID98006403
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2)CN1
InChIInChI=1S/C12H14BrNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyXYHOQJPKYCQOAN-MNOVXSKESA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate (CID 98006403) is methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2)CN1.
What is the InChIKey of methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is XYHOQJPKYCQOAN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 300.15 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).