tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate

C13H23N3O3 — CID 157044310

IUPACtert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
SMILESCCC(CC(C#N)NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C13H23N3O3/c1-6-9(11(17)15-5)7-10(8-14)16-12(18)19-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyACXONJYUHBZQOG-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.57
Rot. Bonds5

About tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate

tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate (PubChem CID 157044310) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
PubChem CID157044310
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
SMILESCCC(CC(C#N)NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C13H23N3O3/c1-6-9(11(17)15-5)7-10(8-14)16-12(18)19-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyACXONJYUHBZQOG-UHFFFAOYSA-N
XLogP1.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
tert-butyl N-[(1S)-1-cyanopentyl]carbamate
CID 22881859
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[3-hydroxy-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 90203567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate (CID 157044310) is tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate is CCC(CC(C#N)NC(=O)OC(C)(C)C)C(=O)NC.
What is the InChIKey of tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate?
The InChIKey is ACXONJYUHBZQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-9(11(17)15-5)7-10(8-14)16-12(18)19-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate?
tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate is sourced from PubChem (CID 157044310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).