methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate

C26H27NO3 — CID 118498217

IUPACmethyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-26(28)17-24-16-22(21-10-6-3-7-11-21)18-27(24)23-12-14-25(15-13-23)30-19-20-8-4-2-5-9-20/h2-15,22,24H,16-19H2,1H3/t22-,24-/m1/s1
InChIKeyJIXGHFXTFVDUGC-ISKFKSNPSA-N
MW401.51 g/mol
LogP5.19
Rot. Bonds7

About methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate

methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate (PubChem CID 118498217) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate
PubChem CID118498217
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namemethyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-26(28)17-24-16-22(21-10-6-3-7-11-21)18-27(24)23-12-14-25(15-13-23)30-19-20-8-4-2-5-9-20/h2-15,22,24H,16-19H2,1H3/t22-,24-/m1/s1
InChIKeyJIXGHFXTFVDUGC-ISKFKSNPSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate (CID 118498217) is methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate?
The InChIKey is JIXGHFXTFVDUGC-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-26(28)17-24-16-22(21-10-6-3-7-11-21)18-27(24)23-12-14-25(15-13-23)30-19-20-8-4-2-5-9-20/h2-15,22,24H,16-19H2,1H3/t22-,24-/m1/s1.
What are the key properties of methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate?
methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate has a molecular weight of 401.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-4-phenyl-1-(4-phenylmethoxyphenyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 118498217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).