(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid

C25H37NO5Si — CID 57034680

IUPAC(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
SMILESC[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H]1C=CC(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO5Si/c1-18-14-23(28)26(17-19-10-8-7-9-11-19)22(18)13-12-20(27)15-21(16-24(29)30)31-32(5,6)25(2,3)4/h7-13,18,21-22H,14-17H2,1-6H3,(H,29,30)/t18-,21-,22-/m1/s1
InChIKeyIMTBAFDPDNMCOM-STZQEDGTSA-N
MW459.66 g/mol
LogP4.80
Rot. Bonds10

About (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid

(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid (PubChem CID 57034680) has the molecular formula C25H37NO5Si and a molecular weight of 459.66 g/mol. Its IUPAC name is (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
PubChem CID57034680
Molecular FormulaC25H37NO5Si
Molecular Weight459.66 g/mol
Exact Mass459.24
IUPAC Name(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
SMILESC[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H]1C=CC(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO5Si/c1-18-14-23(28)26(17-19-10-8-7-9-11-19)22(18)13-12-20(27)15-21(16-24(29)30)31-32(5,6)25(2,3)4/h7-13,18,21-22H,14-17H2,1-6H3,(H,29,30)/t18-,21-,22-/m1/s1
InChIKeyIMTBAFDPDNMCOM-STZQEDGTSA-N
XLogP4.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S)-2-(4-fluorophenyl)-3-oxo-2-azaspiro[4.4]nonan-1-yl]-5-oxohept-6-enoic acid
CID 57302746
(4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 67915670
(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931373
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
CID 68879648
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 140746850
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
CID 67931247
(3R,4R)-1-benzyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-hydroxyazetidin-2-one
CID 10992980
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)piperidin-2-one
CID 10337911
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid?
The IUPAC name of (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid (CID 57034680) is (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid.
What is the SMILES notation for (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid?
The canonical SMILES for (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid is C[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H]1C=CC(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid?
The InChIKey is IMTBAFDPDNMCOM-STZQEDGTSA-N. The full InChI is InChI=1S/C25H37NO5Si/c1-18-14-23(28)26(17-19-10-8-7-9-11-19)22(18)13-12-20(27)15-21(16-24(29)30)31-32(5,6)25(2,3)4/h7-13,18,21-22H,14-17H2,1-6H3,(H,29,30)/t18-,21-,22-/m1/s1.
What are the key properties of (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid?
(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid has a molecular weight of 459.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 57034680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).