(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

C30H44FNO4Si — CID 131722689

IUPAC(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](C(C)C)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C30H44FNO4Si/c1-21(2)28(29(33)35-19-22-12-14-26(34-6)15-13-22)32-17-24(20-36-37(7,8)30(3,4)5)27(18-32)23-10-9-11-25(31)16-23/h9-16,21,24,27-28H,17-20H2,1-8H3/t24-,27+,28+/m0/s1
InChIKeyJGHKFMCFYWJNJU-HNPKZYAISA-N
MW529.77 g/mol
LogP6.64
Rot. Bonds10

About (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 131722689) has the molecular formula C30H44FNO4Si and a molecular weight of 529.77 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
PubChem CID131722689
Molecular FormulaC30H44FNO4Si
Molecular Weight529.77 g/mol
Exact Mass529.30
IUPAC Name(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](C(C)C)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C30H44FNO4Si/c1-21(2)28(29(33)35-19-22-12-14-26(34-6)15-13-22)32-17-24(20-36-37(7,8)30(3,4)5)27(18-32)23-10-9-11-25(31)16-23/h9-16,21,24,27-28H,17-20H2,1-8H3/t24-,27+,28+/m0/s1
InChIKeyJGHKFMCFYWJNJU-HNPKZYAISA-N
XLogP6.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentan-1-one
CID 22959074
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethyloxolan-2-one
CID 21192979
(4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 57124448
benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
CID 142020894
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 68911686
[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68909864
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
CID 20664083
benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342676
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
CID 131722700

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (CID 131722689) is (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is COc1ccc(COC(=O)[C@@H](C(C)C)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The InChIKey is JGHKFMCFYWJNJU-HNPKZYAISA-N. The full InChI is InChI=1S/C30H44FNO4Si/c1-21(2)28(29(33)35-19-22-12-14-26(34-6)15-13-22)32-17-24(20-36-37(7,8)30(3,4)5)27(18-32)23-10-9-11-25(31)16-23/h9-16,21,24,27-28H,17-20H2,1-8H3/t24-,27+,28+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 529.77 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 131722689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).