tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate

C26H39N3O5 — CID 123192492

IUPACtert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2=CCC(C3=CCC(C(=O)NCCN=O)CC3)C=C2)CC1
InChIInChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-16-12-19(13-17-29)18-33-23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(30)27-14-15-28-32/h4,8,10-11,19,21-22H,5-7,9,12-18H2,1-3H3,(H,27,30)
InChIKeyWWWXREINBKNKEB-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 123192492) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID123192492
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2=CCC(C3=CCC(C(=O)NCCN=O)CC3)C=C2)CC1
InChIInChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-16-12-19(13-17-29)18-33-23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(30)27-14-15-28-32/h4,8,10-11,19,21-22H,5-7,9,12-18H2,1-3H3,(H,27,30)
InChIKeyWWWXREINBKNKEB-UHFFFAOYSA-N
XLogP4.72
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
CID 123612827
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
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-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
CID 177197713
tert-butyl 4-[2-(1-ethylpiperidin-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 129124758
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate (CID 123192492) is tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2=CCC(C3=CCC(C(=O)NCCN=O)CC3)C=C2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is WWWXREINBKNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-16-12-19(13-17-29)18-33-23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(30)27-14-15-28-32/h4,8,10-11,19,21-22H,5-7,9,12-18H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(2-nitrosoethylcarbamoyl)cyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123192492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).