tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C26H39N3O6 — CID 123411173

IUPACtert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NCC(O)CO)CC3)cn2)CC1
InChIInChI=1S/C26H39N3O6/c1-26(2,3)35-25(33)29-12-10-18(11-13-29)17-34-23-9-8-21(14-27-23)19-4-6-20(7-5-19)24(32)28-15-22(31)16-30/h4,8-9,14,18,20,22,30-31H,5-7,10-13,15-17H2,1-3H3,(H,28,32)
InChIKeyOYXVFUACVGSKFZ-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.76
Rot. Bonds8

About tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 123411173) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID123411173
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Nametert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NCC(O)CO)CC3)cn2)CC1
InChIInChI=1S/C26H39N3O6/c1-26(2,3)35-25(33)29-12-10-18(11-13-29)17-34-23-9-8-21(14-27-23)19-4-6-20(7-5-19)24(32)28-15-22(31)16-30/h4,8-9,14,18,20,22,30-31H,5-7,10-13,15-17H2,1-3H3,(H,28,32)
InChIKeyOYXVFUACVGSKFZ-UHFFFAOYSA-N
XLogP2.76
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl 4-[[6-[4-[(1-hydroxy-3-nitrosopropan-2-yl)carbamoyl]cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 126662117
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123249189
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
CID 144954347
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate
CID 123513660
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 123411173) is tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NCC(O)CO)CC3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is OYXVFUACVGSKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-26(2,3)35-25(33)29-12-10-18(11-13-29)17-34-23-9-8-21(14-27-23)19-4-6-20(7-5-19)24(32)28-15-22(31)16-30/h4,8-9,14,18,20,22,30-31H,5-7,10-13,15-17H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 489.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).