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

C23H28N2O3 — CID 59266550

IUPACmethyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate
SMILESC=Cc1cc(N(C)C)ccc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C23H28N2O3/c1-6-16-13-19(25(2)3)11-12-20(16)17-7-9-18(10-8-17)23(28-5)14-21(24-15-23)22(26)27-4/h6-13,21,24H,1,14-15H2,2-5H3/t21-,23-/m0/s1
InChIKeySVSAEDMUQANHDP-GMAHTHKFSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds6

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

methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 59266550) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID59266550
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate
SMILESC=Cc1cc(N(C)C)ccc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C23H28N2O3/c1-6-16-13-19(25(2)3)11-12-20(16)17-7-9-18(10-8-17)23(28-5)14-21(24-15-23)22(26)27-4/h6-13,21,24H,1,14-15H2,2-5H3/t21-,23-/m0/s1
InChIKeySVSAEDMUQANHDP-GMAHTHKFSA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate (CID 59266550) is methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate is C=Cc1cc(N(C)C)ccc1-c1ccc([C@@]2(OC)CN[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is SVSAEDMUQANHDP-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-6-16-13-19(25(2)3)11-12-20(16)17-7-9-18(10-8-17)23(28-5)14-21(24-15-23)22(26)27-4/h6-13,21,24H,1,14-15H2,2-5H3/t21-,23-/m0/s1.
What are the key properties of methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[4-[4-(dimethylamino)-2-ethenylphenyl]phenyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).