tert-butyl N-(4-cyanobutyl)carbamate

C10H18N2O2 — CID 45091902

IUPACtert-butyl N-(4-cyanobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCC#N
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-6,8H2,1-3H3,(H,12,13)
InChIKeyCLCQFTKCKNBPBE-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl N-(4-cyanobutyl)carbamate

tert-butyl N-(4-cyanobutyl)carbamate (PubChem CID 45091902) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-(4-cyanobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanobutyl)carbamate
PubChem CID45091902
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-(4-cyanobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCC#N
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-6,8H2,1-3H3,(H,12,13)
InChIKeyCLCQFTKCKNBPBE-UHFFFAOYSA-N
XLogP2.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-cyanobutyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
CID 142274791
tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
CID 103387651
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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
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-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
CID 126816987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyanobutyl)carbamate (CID 45091902) is tert-butyl N-(4-cyanobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyanobutyl)carbamate is CC(C)(C)OC(=O)NCCCCC#N.
What is the InChIKey of tert-butyl N-(4-cyanobutyl)carbamate?
The InChIKey is CLCQFTKCKNBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-6,8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(4-cyanobutyl)carbamate?
tert-butyl N-(4-cyanobutyl)carbamate has a molecular weight of 198.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanobutyl)carbamate is sourced from PubChem (CID 45091902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).