tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate

C21H36FN3O3Si — CID 99768758

IUPACtert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F
InChIInChI=1S/C21H36FN3O3Si/c1-20(2,3)28-19(26)23-16-9-10-17(24-18(16)22)25-12-11-15(13-25)14-27-29(7,8)21(4,5)6/h9-10,15H,11-14H2,1-8H3,(H,23,26)/t15-/m0/s1
InChIKeyRTVWDCOOJGQFTE-HNNXBMFYSA-N
MW425.62 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate

tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate (PubChem CID 99768758) has the molecular formula C21H36FN3O3Si and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate
PubChem CID99768758
Molecular FormulaC21H36FN3O3Si
Molecular Weight425.62 g/mol
Exact Mass425.25
IUPAC Nametert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F
InChIInChI=1S/C21H36FN3O3Si/c1-20(2,3)28-19(26)23-16-9-10-17(24-18(16)22)25-12-11-15(13-25)14-27-29(7,8)21(4,5)6/h9-10,15H,11-14H2,1-8H3,(H,23,26)/t15-/m0/s1
InChIKeyRTVWDCOOJGQFTE-HNNXBMFYSA-N
XLogP5.42
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate (CID 99768758) is tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F.
What is the InChIKey of tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate?
The InChIKey is RTVWDCOOJGQFTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H36FN3O3Si/c1-20(2,3)28-19(26)23-16-9-10-17(24-18(16)22)25-12-11-15(13-25)14-27-29(7,8)21(4,5)6/h9-10,15H,11-14H2,1-8H3,(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate?
tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate has a molecular weight of 425.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate is sourced from PubChem (CID 99768758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).