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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Related Compounds

tert-butyl 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 159263519
tert-butyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 175692291
tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 174090339
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 67500751
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-4-methylpiperidine-1-carboxylate
CID 156751745
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
tert-butyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 166071441
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
CID 140942858
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005

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).