tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate

C22H36N2O2 — CID 11142934

IUPACtert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/CCCCCCCCc1cccnc1
InChIInChI=1S/C22H36N2O2/c1-22(2,3)26-21(25)24-18-13-11-9-7-5-4-6-8-10-12-15-20-16-14-17-23-19-20/h9,11,14,16-17,19H,4-8,10,12-13,15,18H2,1-3H3,(H,24,25)/b11-9+
InChIKeyVBESLRXIRBCMPM-PKNBQFBNSA-N
MW360.54 g/mol
LogP5.83
Rot. Bonds12

About tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate

tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate (PubChem CID 11142934) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate
PubChem CID11142934
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Nametert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/CCCCCCCCc1cccnc1
InChIInChI=1S/C22H36N2O2/c1-22(2,3)26-21(25)24-18-13-11-9-7-5-4-6-8-10-12-15-20-16-14-17-23-19-20/h9,11,14,16-17,19H,4-8,10,12-13,15,18H2,1-3H3,(H,24,25)/b11-9+
InChIKeyVBESLRXIRBCMPM-PKNBQFBNSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[(E)-7-iodohept-6-enyl]pyridine
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tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
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(Z)-N-methoxy-N-methyl-14-pyridin-3-yltetradec-9-en-1-amine
CID 23426295
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate (CID 11142934) is tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate is CC(C)(C)OC(=O)NCC/C=C/CCCCCCCCc1cccnc1.
What is the InChIKey of tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate?
The InChIKey is VBESLRXIRBCMPM-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-22(2,3)26-21(25)24-18-13-11-9-7-5-4-6-8-10-12-15-20-16-14-17-23-19-20/h9,11,14,16-17,19H,4-8,10,12-13,15,18H2,1-3H3,(H,24,25)/b11-9+.
What are the key properties of tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate?
tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate has a molecular weight of 360.54 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate is sourced from PubChem (CID 11142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).