[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C28H29NO3 — CID 9057010

IUPAC[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C28H29NO3/c1-20(21-10-6-4-7-11-21)29-19-22(18-26(29)30)27(31)32-25-16-14-24(15-17-25)28(2,3)23-12-8-5-9-13-23/h4-17,20,22H,18-19H2,1-3H3/t20-,22-/m1/s1
InChIKeyOUYPUGHXPWTLJL-IFMALSPDSA-N
MW427.54 g/mol
LogP5.53
Rot. Bonds6

About [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 9057010) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID9057010
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C28H29NO3/c1-20(21-10-6-4-7-11-21)29-19-22(18-26(29)30)27(31)32-25-16-14-24(15-17-25)28(2,3)23-12-8-5-9-13-23/h4-17,20,22H,18-19H2,1-3H3/t20-,22-/m1/s1
InChIKeyOUYPUGHXPWTLJL-IFMALSPDSA-N
XLogP5.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875983
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540900
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 11837756
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 98280862
2-methyl-2-[methyl-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119200517
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8602818

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 9057010) is [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is OUYPUGHXPWTLJL-IFMALSPDSA-N. The full InChI is InChI=1S/C28H29NO3/c1-20(21-10-6-4-7-11-21)29-19-22(18-26(29)30)27(31)32-25-16-14-24(15-17-25)28(2,3)23-12-8-5-9-13-23/h4-17,20,22H,18-19H2,1-3H3/t20-,22-/m1/s1.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 9057010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).