methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride

C19H21BrClNO3 — CID 56831315

IUPACmethyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cc3ccccc3)cc2Br)CN1.Cl
InChIInChI=1S/C19H20BrNO3.ClH/c1-23-19(22)17-11-15(12-21-17)24-18-8-7-14(10-16(18)20)9-13-5-3-2-4-6-13;/h2-8,10,15,17,21H,9,11-12H2,1H3;1H/t15-,17-;/m0./s1
InChIKeyPZGYBUHFYIIODJ-NBLXOJGSSA-N
MW426.74 g/mol
LogP3.74
Rot. Bonds5

About methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 56831315) has the molecular formula C19H21BrClNO3 and a molecular weight of 426.74 g/mol. Its IUPAC name is methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID56831315
Molecular FormulaC19H21BrClNO3
Molecular Weight426.74 g/mol
Exact Mass425.04
IUPAC Namemethyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cc3ccccc3)cc2Br)CN1.Cl
InChIInChI=1S/C19H20BrNO3.ClH/c1-23-19(22)17-11-15(12-21-17)24-18-8-7-14(10-16(18)20)9-13-5-3-2-4-6-13;/h2-8,10,15,17,21H,9,11-12H2,1H3;1H/t15-,17-;/m0./s1
InChIKeyPZGYBUHFYIIODJ-NBLXOJGSSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 56831315) is methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccc(Cc3ccccc3)cc2Br)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is PZGYBUHFYIIODJ-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H20BrNO3.ClH/c1-23-19(22)17-11-15(12-21-17)24-18-8-7-14(10-16(18)20)9-13-5-3-2-4-6-13;/h2-8,10,15,17,21H,9,11-12H2,1H3;1H/t15-,17-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 426.74 g/mol, XLogP of 3.74, 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-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 56831315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).