tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C17H31N3O4 — CID 11336791

IUPACtert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-9,11-13H2,1-6H3,(H,19,21)
InChIKeyYOOSBMUYQHBONG-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 11336791) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID11336791
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-9,11-13H2,1-6H3,(H,19,21)
InChIKeyYOOSBMUYQHBONG-UHFFFAOYSA-N
XLogP3.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
CID 11093883
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 11336791) is tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is YOOSBMUYQHBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-9,11-13H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 11336791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).