tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

C25H31NO4 — CID 58160386

IUPACtert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(C)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H31NO4/c1-17(29-5)22-16-21(26(23(22)27)24(28)30-25(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-14,17,21-22H,15-16H2,1-5H3/t17?,21-,22?/m1/s1
InChIKeyGFEJBEIHOFABMY-PDRFFQIWSA-N
MW409.53 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58160386) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID58160386
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nametert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(C)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H31NO4/c1-17(29-5)22-16-21(26(23(22)27)24(28)30-25(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-14,17,21-22H,15-16H2,1-5H3/t17?,21-,22?/m1/s1
InChIKeyGFEJBEIHOFABMY-PDRFFQIWSA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (CID 58160386) is tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is COC(C)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GFEJBEIHOFABMY-PDRFFQIWSA-N. The full InChI is InChI=1S/C25H31NO4/c1-17(29-5)22-16-21(26(23(22)27)24(28)30-25(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-14,17,21-22H,15-16H2,1-5H3/t17?,21-,22?/m1/s1.
What are the key properties of tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).