tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate

C24H39ClFN3O5Si — CID 177334721

IUPACtert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(C(O)c2ncc(Cl)c(C(N)=O)c2F)CC1
InChIInChI=1S/C24H39ClFN3O5Si/c1-22(2,3)34-21(32)29-11-9-24(10-12-29,14-33-35(7,8)23(4,5)6)19(30)18-17(26)16(20(27)31)15(25)13-28-18/h13,19,30H,9-12,14H2,1-8H3,(H2,27,31)
InChIKeyGTSTYJHPWOSSNM-UHFFFAOYSA-N
MW532.13 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 177334721) has the molecular formula C24H39ClFN3O5Si and a molecular weight of 532.13 g/mol. Its IUPAC name is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID177334721
Molecular FormulaC24H39ClFN3O5Si
Molecular Weight532.13 g/mol
Exact Mass531.23
IUPAC Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(C(O)c2ncc(Cl)c(C(N)=O)c2F)CC1
InChIInChI=1S/C24H39ClFN3O5Si/c1-22(2,3)34-21(32)29-11-9-24(10-12-29,14-33-35(7,8)23(4,5)6)19(30)18-17(26)16(20(27)31)15(25)13-28-18/h13,19,30H,9-12,14H2,1-8H3,(H2,27,31)
InChIKeyGTSTYJHPWOSSNM-UHFFFAOYSA-N
XLogP5.05
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.13
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate (CID 177334721) is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(C(O)c2ncc(Cl)c(C(N)=O)c2F)CC1.
What is the InChIKey of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is GTSTYJHPWOSSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClFN3O5Si/c1-22(2,3)34-21(32)29-11-9-24(10-12-29,14-33-35(7,8)23(4,5)6)19(30)18-17(26)16(20(27)31)15(25)13-28-18/h13,19,30H,9-12,14H2,1-8H3,(H2,27,31).
What are the key properties of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 532.13 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177334721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).