tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate

C23H29N3O6 — CID 122533215

IUPACtert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate
SMILESCc1ccc(Oc2nc(C3(O)CCN(C(=O)OC(C)(C)C)CC3O)ccc2C(N)=O)cc1
InChIInChI=1S/C23H29N3O6/c1-14-5-7-15(8-6-14)31-20-16(19(24)28)9-10-17(25-20)23(30)11-12-26(13-18(23)27)21(29)32-22(2,3)4/h5-10,18,27,30H,11-13H2,1-4H3,(H2,24,28)
InChIKeyWXYJYUAEILZAAU-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate

tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate (PubChem CID 122533215) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate
PubChem CID122533215
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate
SMILESCc1ccc(Oc2nc(C3(O)CCN(C(=O)OC(C)(C)C)CC3O)ccc2C(N)=O)cc1
InChIInChI=1S/C23H29N3O6/c1-14-5-7-15(8-6-14)31-20-16(19(24)28)9-10-17(25-20)23(30)11-12-26(13-18(23)27)21(29)32-22(2,3)4/h5-10,18,27,30H,11-13H2,1-4H3,(H2,24,28)
InChIKeyWXYJYUAEILZAAU-UHFFFAOYSA-N
XLogP2.47
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 118043220
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 118043280
tert-butyl 4-[3-carbamoyl-2-[4-(4-methylphenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
CID 166949274
tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 124523455
tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111093098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate (CID 122533215) is tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate is Cc1ccc(Oc2nc(C3(O)CCN(C(=O)OC(C)(C)C)CC3O)ccc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate?
The InChIKey is WXYJYUAEILZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-14-5-7-15(8-6-14)31-20-16(19(24)28)9-10-17(25-20)23(30)11-12-26(13-18(23)27)21(29)32-22(2,3)4/h5-10,18,27,30H,11-13H2,1-4H3,(H2,24,28).
What are the key properties of tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-carbamoyl-6-(4-methylphenoxy)-2-pyridinyl]-3,4-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 122533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).