methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate

C29H42FN3O3Si — CID 99768760

IUPACmethyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F
InChIInChI=1S/C29H42FN3O3Si/c1-29(2,3)37(5,6)36-20-22-14-15-33(17-22)26-13-12-23(27(30)31-26)24-18-32(19-25(24)28(34)35-4)16-21-10-8-7-9-11-21/h7-13,22,24-25H,14-20H2,1-6H3/t22-,24+,25-/m1/s1
InChIKeyPOKUJHAYXYKFDA-PZUNEJSGSA-N
MW527.76 g/mol
LogP5.46
Rot. Bonds8

About methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate

methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 99768760) has the molecular formula C29H42FN3O3Si and a molecular weight of 527.76 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate
PubChem CID99768760
Molecular FormulaC29H42FN3O3Si
Molecular Weight527.76 g/mol
Exact Mass527.30
IUPAC Namemethyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F
InChIInChI=1S/C29H42FN3O3Si/c1-29(2,3)37(5,6)36-20-22-14-15-33(17-22)26-13-12-23(27(30)31-26)24-18-32(19-25(24)28(34)35-4)16-21-10-8-7-9-11-21/h7-13,22,24-25H,14-20H2,1-6H3/t22-,24+,25-/m1/s1
InChIKeyPOKUJHAYXYKFDA-PZUNEJSGSA-N
XLogP5.46
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.76
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate
CID 46318074
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl 1-benzyl-4-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrrolidine-3-carboxylate
CID 69172773
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
[6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-3-pyridinyl]carbamic acid
CID 174107198
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate (CID 99768760) is methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate?
The InChIKey is POKUJHAYXYKFDA-PZUNEJSGSA-N. The full InChI is InChI=1S/C29H42FN3O3Si/c1-29(2,3)37(5,6)36-20-22-14-15-33(17-22)26-13-12-23(27(30)31-26)24-18-32(19-25(24)28(34)35-4)16-21-10-8-7-9-11-21/h7-13,22,24-25H,14-20H2,1-6H3/t22-,24+,25-/m1/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 527.76 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-[6-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 99768760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).