methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate

C15H20BrNO3 — CID 56831322

IUPACmethyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
SMILESCCCc1cc(Br)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C15H20BrNO3/c1-3-4-10-7-11(16)5-6-14(10)20-12-8-13(17-9-12)15(18)19-2/h5-7,12-13,17H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyMIBVDDGSIHRDFF-STQMWFEESA-N
MW342.23 g/mol
LogP2.68
Rot. Bonds5

About methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 56831322) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
PubChem CID56831322
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
SMILESCCCc1cc(Br)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C15H20BrNO3/c1-3-4-10-7-11(16)5-6-14(10)20-12-8-13(17-9-12)15(18)19-2/h5-7,12-13,17H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyMIBVDDGSIHRDFF-STQMWFEESA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 56831327
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410545
methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 98006933
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate (CID 56831322) is methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate is CCCc1cc(Br)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is MIBVDDGSIHRDFF-STQMWFEESA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-4-10-7-11(16)5-6-14(10)20-12-8-13(17-9-12)15(18)19-2/h5-7,12-13,17H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56831322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).