methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C19H19NO3 — CID 59164837

IUPACmethyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(c2ccc(OCc3ccccc3)cc2)=N1
InChIInChI=1S/C19H19NO3/c1-22-19(21)18-12-11-17(20-18)15-7-9-16(10-8-15)23-13-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3/t18-/m0/s1
InChIKeyNIFDPVFMBJUPOR-SFHVURJKSA-N
MW309.37 g/mol
LogP3.39
Rot. Bonds5

About methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 59164837) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID59164837
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(c2ccc(OCc3ccccc3)cc2)=N1
InChIInChI=1S/C19H19NO3/c1-22-19(21)18-12-11-17(20-18)15-7-9-16(10-8-15)23-13-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3/t18-/m0/s1
InChIKeyNIFDPVFMBJUPOR-SFHVURJKSA-N
XLogP3.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 59164837) is methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1CCC(c2ccc(OCc3ccccc3)cc2)=N1.
What is the InChIKey of methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is NIFDPVFMBJUPOR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-19(21)18-12-11-17(20-18)15-7-9-16(10-8-15)23-13-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3/t18-/m0/s1.
What are the key properties of methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 59164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).