(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

C27H38FNO5Si — CID 57302746

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)C=C[C@@H]1N(c2ccc(F)cc2)C(=O)CC12CCCC2
InChIInChI=1S/C27H38FNO5Si/c1-26(2,3)35(4,5)34-22(17-25(32)33)16-21(30)12-13-23-27(14-6-7-15-27)18-24(31)29(23)20-10-8-19(28)9-11-20/h8-13,22-23H,6-7,14-18H2,1-5H3,(H,32,33)/t22-,23+/m1/s1
InChIKeyCKLUBXPHCBCGDP-PKTZIBPZSA-N
MW503.69 g/mol
LogP5.87
Rot. Bonds9

About (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

(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 (PubChem CID 57302746) has the molecular formula C27H38FNO5Si and a molecular weight of 503.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57302746
Molecular FormulaC27H38FNO5Si
Molecular Weight503.69 g/mol
Exact Mass503.25
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)C=C[C@@H]1N(c2ccc(F)cc2)C(=O)CC12CCCC2
InChIInChI=1S/C27H38FNO5Si/c1-26(2,3)35(4,5)34-22(17-25(32)33)16-21(30)12-13-23-27(14-6-7-15-27)18-24(31)29(23)20-10-8-19(28)9-11-20/h8-13,22-23H,6-7,14-18H2,1-5H3,(H,32,33)/t22-,23+/m1/s1
InChIKeyCKLUBXPHCBCGDP-PKTZIBPZSA-N
XLogP5.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.87
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-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
CID 67931247
(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
(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
(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
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid
CID 90863885
3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 123308582
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 140746850
(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931373
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69187752
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
CID 171561790
methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
CID 77293252

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)C=C[C@@H]1N(c2ccc(F)cc2)C(=O)CC12CCCC2.
What is the InChIKey of (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?
The InChIKey is CKLUBXPHCBCGDP-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H38FNO5Si/c1-26(2,3)35(4,5)34-22(17-25(32)33)16-21(30)12-13-23-27(14-6-7-15-27)18-24(31)29(23)20-10-8-19(28)9-11-20/h8-13,22-23H,6-7,14-18H2,1-5H3,(H,32,33)/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).