methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate

C21H22ClNO3 — CID 59266544

IUPACmethyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc(Cl)cc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C21H22ClNO3/c1-4-14-7-10-17(22)11-18(14)15-5-8-16(9-6-15)21(26-3)12-19(23-13-21)20(24)25-2/h4-11,19,23H,1,12-13H2,2-3H3/t19-,21-/m0/s1
InChIKeyVKDKMQRZFURSTP-FPOVZHCZSA-N
MW371.86 g/mol
LogP4.03
Rot. Bonds5

About methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 59266544) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID59266544
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Namemethyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc(Cl)cc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C21H22ClNO3/c1-4-14-7-10-17(22)11-18(14)15-5-8-16(9-6-15)21(26-3)12-19(23-13-21)20(24)25-2/h4-11,19,23H,1,12-13H2,2-3H3/t19-,21-/m0/s1
InChIKeyVKDKMQRZFURSTP-FPOVZHCZSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.03
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-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate (CID 59266544) is methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate is C=Cc1ccc(Cl)cc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is VKDKMQRZFURSTP-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-4-14-7-10-17(22)11-18(14)15-5-8-16(9-6-15)21(26-3)12-19(23-13-21)20(24)25-2/h4-11,19,23H,1,12-13H2,2-3H3/t19-,21-/m0/s1.
What are the key properties of methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[4-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.03, 5 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-(5-chloro-2-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59266544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).