methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate

C22H33N3O5S — CID 174115625

IUPACmethyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate
SMILESC=C(CNC(=O)OC(C)(C)CC)COc1ccc(SN2CCC(C(=O)OC)CC2)cn1
InChIInChI=1S/C22H33N3O5S/c1-6-22(3,4)30-21(27)24-13-16(2)15-29-19-8-7-18(14-23-19)31-25-11-9-17(10-12-25)20(26)28-5/h7-8,14,17H,2,6,9-13,15H2,1,3-5H3,(H,24,27)
InChIKeyHUZGDIFRKCXORU-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.82
Rot. Bonds10

About methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate

methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate (PubChem CID 174115625) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate
PubChem CID174115625
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Namemethyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate
SMILESC=C(CNC(=O)OC(C)(C)CC)COc1ccc(SN2CCC(C(=O)OC)CC2)cn1
InChIInChI=1S/C22H33N3O5S/c1-6-22(3,4)30-21(27)24-13-16(2)15-29-19-8-7-18(14-23-19)31-25-11-9-17(10-12-25)20(26)28-5/h7-8,14,17H,2,6,9-13,15H2,1,3-5H3,(H,24,27)
InChIKeyHUZGDIFRKCXORU-UHFFFAOYSA-N
XLogP3.82
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
CID 166843346
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323
tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
CID 163697405
methyl 5-[4-(2-methylbutan-2-yloxycarbonyl)piperidin-1-yl]pyridine-2-carboxylate
CID 166113676
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine
CID 155725881
ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 66761492
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate (CID 174115625) is methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate is C=C(CNC(=O)OC(C)(C)CC)COc1ccc(SN2CCC(C(=O)OC)CC2)cn1.
What is the InChIKey of methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate?
The InChIKey is HUZGDIFRKCXORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-6-22(3,4)30-21(27)24-13-16(2)15-29-19-8-7-18(14-23-19)31-25-11-9-17(10-12-25)20(26)28-5/h7-8,14,17H,2,6,9-13,15H2,1,3-5H3,(H,24,27).
What are the key properties of methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate?
methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[2-[(2-methylbutan-2-yloxycarbonylamino)methyl]prop-2-enoxy]-3-pyridinyl]sulfanyl]piperidine-4-carboxylate is sourced from PubChem (CID 174115625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).