tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate

C13H23N3O3 — CID 126816987

IUPACtert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
SMILESCC(CCCNC(=O)OC(C)(C)C)NC(=O)CC#N
InChIInChI=1S/C13H23N3O3/c1-10(16-11(17)7-8-14)6-5-9-15-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyXLDTYYBDNNAWFJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate

tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate (PubChem CID 126816987) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
PubChem CID126816987
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
SMILESCC(CCCNC(=O)OC(C)(C)C)NC(=O)CC#N
InChIInChI=1S/C13H23N3O3/c1-10(16-11(17)7-8-14)6-5-9-15-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyXLDTYYBDNNAWFJ-UHFFFAOYSA-N
XLogP1.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
CID 142274791
tert-butyl N-[4-(hexan-2-ylamino)-4-oxobutyl]carbamate
CID 62198577
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-[4-(methanesulfonamido)pentyl]carbamate
CID 87723579
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate (CID 126816987) is tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate is CC(CCCNC(=O)OC(C)(C)C)NC(=O)CC#N.
What is the InChIKey of tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate?
The InChIKey is XLDTYYBDNNAWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10(16-11(17)7-8-14)6-5-9-15-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate?
tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate is sourced from PubChem (CID 126816987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).