tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

C16H26N4O4 — CID 23299905

IUPACtert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(9-7-17)11-12-20(10-8-18)14(22)24-16(4,5)6/h9-12H2,1-6H3
InChIKeyZFOZEAYEEUISFP-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (PubChem CID 23299905) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
PubChem CID23299905
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(9-7-17)11-12-20(10-8-18)14(22)24-16(4,5)6/h9-12H2,1-6H3
InChIKeyZFOZEAYEEUISFP-UHFFFAOYSA-N
XLogP2.51
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184665
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl 3-[bis(cyanomethyl)amino]propanoate
CID 116662798
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate
CID 101088085
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (CID 23299905) is tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CC#N)CCN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The InChIKey is ZFOZEAYEEUISFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(9-7-17)11-12-20(10-8-18)14(22)24-16(4,5)6/h9-12H2,1-6H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 23299905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).