[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate

C16H27N3O3 — CID 57451908

IUPAC[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C16H27N3O3/c1-16(2,3)19-15(21)22-13(14(20)18-10-9-17)11-12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyHDTKYTBZRXXITH-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.49
Rot. Bonds5

About [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate

[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 57451908) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID57451908
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C16H27N3O3/c1-16(2,3)19-15(21)22-13(14(20)18-10-9-17)11-12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyHDTKYTBZRXXITH-UHFFFAOYSA-N
XLogP2.49
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 57451908) is [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CC1CCCCC1)C(=O)NCC#N.
What is the InChIKey of [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is HDTKYTBZRXXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)19-15(21)22-13(14(20)18-10-9-17)11-12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate?
[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 309.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 57451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).