tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate

C30H39NO6 — CID 134997423

IUPACtert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39NO6/c1-21(2)26-20-36-29(34)31(26)27(32)25(18-22-12-8-6-9-13-22)24(28(33)37-30(3,4)5)16-17-35-19-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3/t24?,25?,26-/m1/s1
InChIKeyKXOALSQSKNIIFC-NRUKRLKBSA-N
MW509.64 g/mol
LogP5.41
Rot. Bonds11

About tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate

tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate (PubChem CID 134997423) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate
PubChem CID134997423
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Nametert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39NO6/c1-21(2)26-20-36-29(34)31(26)27(32)25(18-22-12-8-6-9-13-22)24(28(33)37-30(3,4)5)16-17-35-19-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3/t24?,25?,26-/m1/s1
InChIKeyKXOALSQSKNIIFC-NRUKRLKBSA-N
XLogP5.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
Ethyl 3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazolidin-5-yl)-2,2-difluoropropanoate
CID 141503470
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate
CID 135062855
benzyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluorocyclopropane-1-carboxylate
CID 135063460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate?
The IUPAC name of tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate (CID 134997423) is tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate.
What is the SMILES notation for tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate?
The canonical SMILES for tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate is CC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(CCOCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate?
The InChIKey is KXOALSQSKNIIFC-NRUKRLKBSA-N. The full InChI is InChI=1S/C30H39NO6/c1-21(2)26-20-36-29(34)31(26)27(32)25(18-22-12-8-6-9-13-22)24(28(33)37-30(3,4)5)16-17-35-19-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3/t24?,25?,26-/m1/s1.
What are the key properties of tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate?
tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate has a molecular weight of 509.64 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate is sourced from PubChem (CID 134997423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).