tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate

C23H27NO4 — CID 10927039

IUPACtert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-19(14-17-10-6-4-7-11-17)20(15-21(24)25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyVOZXHPLFNXVCOD-PMACEKPBSA-N
MW381.47 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 10927039) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID10927039
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-19(14-17-10-6-4-7-11-17)20(15-21(24)25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyVOZXHPLFNXVCOD-PMACEKPBSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
3-Pyrrolidinol, 2-methyl-1-phenethyl-3-phenyl-, propionate (ester)
CID 3053132
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
ethyl N-methyl-N-(2-phenyl-2-phenylmethoxybutanoyl)carbamate
CID 12488717
methyl (3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44285975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate (CID 10927039) is tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is VOZXHPLFNXVCOD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-19(14-17-10-6-4-7-11-17)20(15-21(24)25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10927039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).