tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate

C24H40FNO4Si — CID 67028682

IUPACtert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
SMILESCC(C)[Si](O[C@H]1CCN(C(=O)OC(C)(C)C)C1(O)c1cccc(F)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H40FNO4Si/c1-16(2)31(17(3)4,18(5)6)30-21-13-14-26(22(27)29-23(7,8)9)24(21,28)19-11-10-12-20(25)15-19/h10-12,15-18,21,28H,13-14H2,1-9H3/t21-,24?/m0/s1
InChIKeyXFQWWXMDKOFPMR-XEGCMXMBSA-N
MW453.67 g/mol
LogP6.17
Rot. Bonds6

About tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate

tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate (PubChem CID 67028682) has the molecular formula C24H40FNO4Si and a molecular weight of 453.67 g/mol. Its IUPAC name is tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
PubChem CID67028682
Molecular FormulaC24H40FNO4Si
Molecular Weight453.67 g/mol
Exact Mass453.27
IUPAC Nametert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
SMILESCC(C)[Si](O[C@H]1CCN(C(=O)OC(C)(C)C)C1(O)c1cccc(F)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H40FNO4Si/c1-16(2)31(17(3)4,18(5)6)30-21-13-14-26(22(27)29-23(7,8)9)24(21,28)19-11-10-12-20(25)15-19/h10-12,15-18,21,28H,13-14H2,1-9H3/t21-,24?/m0/s1
InChIKeyXFQWWXMDKOFPMR-XEGCMXMBSA-N
XLogP6.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
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tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 139270410
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate (CID 67028682) is tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate is CC(C)[Si](O[C@H]1CCN(C(=O)OC(C)(C)C)C1(O)c1cccc(F)c1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The InChIKey is XFQWWXMDKOFPMR-XEGCMXMBSA-N. The full InChI is InChI=1S/C24H40FNO4Si/c1-16(2)31(17(3)4,18(5)6)30-21-13-14-26(22(27)29-23(7,8)9)24(21,28)19-11-10-12-20(25)15-19/h10-12,15-18,21,28H,13-14H2,1-9H3/t21-,24?/m0/s1.
What are the key properties of tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate has a molecular weight of 453.67 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-(3-fluorophenyl)-2-hydroxy-3-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67028682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).