4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid

C26H35FO3Si — CID 159216210

IUPAC4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H35FO3Si/c1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29/h6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29)/t19?,22-,24+/m0/s1
InChIKeyDRAVHBPSYCVEMQ-DGUFBMEBSA-N
MW442.65 g/mol
LogP7.25
Rot. Bonds7

About 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid

4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid (PubChem CID 159216210) has the molecular formula C26H35FO3Si and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid
PubChem CID159216210
Molecular FormulaC26H35FO3Si
Molecular Weight442.65 g/mol
Exact Mass442.23
IUPAC Name4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H35FO3Si/c1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29/h6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29)/t19?,22-,24+/m0/s1
InChIKeyDRAVHBPSYCVEMQ-DGUFBMEBSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
CID 58126646
5-[[(1R,3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028190
5-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028191
4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 140734299
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid
CID 18927891
CID 159896945
CID 159896945
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 89049328
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 66994456
(2S)-2-[(R)-(4-fluorophenyl)-trimethylsilyloxymethyl]cyclohexan-1-one
CID 44556375
(4R)-4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11050056
4-[(3-carboxycyclobutyl)methyl]benzoic acid
CID 126844924

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid (CID 159216210) is 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid is CC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid?
The InChIKey is DRAVHBPSYCVEMQ-DGUFBMEBSA-N. The full InChI is InChI=1S/C26H35FO3Si/c1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29/h6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29)/t19?,22-,24+/m0/s1.
What are the key properties of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid?
4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid has a molecular weight of 442.65 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid is sourced from PubChem (CID 159216210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).