tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate

C31H47NO6Si — CID 71479947

IUPACtert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H47NO6Si/c1-21(28(34)32-24(20-36-29(32)35)18-22-14-11-10-12-15-22)27(38-39(8,9)31(5,6)7)25-17-13-16-23(25)19-26(33)37-30(2,3)4/h10-16,21,23-25,27H,17-20H2,1-9H3/t21-,23+,24-,25+,27-/m0/s1
InChIKeyLSPBZOJZFSBHBQ-LUXFFAPCSA-N
MW557.80 g/mol
LogP6.53
Rot. Bonds9

About tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71479947) has the molecular formula C31H47NO6Si and a molecular weight of 557.80 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
PubChem CID71479947
Molecular FormulaC31H47NO6Si
Molecular Weight557.80 g/mol
Exact Mass557.32
IUPAC Nametert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H47NO6Si/c1-21(28(34)32-24(20-36-29(32)35)18-22-14-11-10-12-15-22)27(38-39(8,9)31(5,6)7)25-17-13-16-23(25)19-26(33)37-30(2,3)4/h10-16,21,23-25,27H,17-20H2,1-9H3/t21-,23+,24-,25+,27-/m0/s1
InChIKeyLSPBZOJZFSBHBQ-LUXFFAPCSA-N
XLogP6.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023007
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023031
(4R)-4-benzyl-3-[(2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11060530
(4S)-4-Benzyl-3-[(2R,3S)-2,4-dimethyl-3-(trimethylsiloxy) pent-4-enoyl)]-oxazolidin-2-one
CID 53470471
(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 139246943
Tert-butyl 2-[2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815845
2-(R)-[2-(S)-benzyl-1-(S)-(tert-butyl-dimethylsilanyloxy)-3-(4-(S)-isopropyl-2-oxo-oxazolidin-3-yl)-3-oxopropyl]-4-(R)-fluoropyrrolidine-1-carboxylic acid tert-butyl ester
CID 68815846
tert-butyl 2-[(1S,2S)-2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815848
(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one
CID 88983225
(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11112627
(4S)-4-benzyl-3-[2-[(2S,3S,4R,6S)-3,4-dimethyl-6-prop-2-enyloxan-2-yl]acetyl]-1,3-oxazolidin-2-one
CID 10523269
(4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
CID 10920162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate (CID 71479947) is tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is LSPBZOJZFSBHBQ-LUXFFAPCSA-N. The full InChI is InChI=1S/C31H47NO6Si/c1-21(28(34)32-24(20-36-29(32)35)18-22-14-11-10-12-15-22)27(38-39(8,9)31(5,6)7)25-17-13-16-23(25)19-26(33)37-30(2,3)4/h10-16,21,23-25,27H,17-20H2,1-9H3/t21-,23+,24-,25+,27-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 557.80 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71479947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).