tert-butyl N-(4-isocyanobutyl)carbamate

C10H18N2O2 — CID 55265307

IUPACtert-butyl N-(4-isocyanobutyl)carbamate
SMILES[C-]#[N+]CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-5-7-11-4/h5-8H2,1-3H3,(H,12,13)
InChIKeyIQLSCBFFDOONPZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.21
Rot. Bonds4

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

tert-butyl N-(4-isocyanobutyl)carbamate (PubChem CID 55265307) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-(4-isocyanobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-isocyanobutyl)carbamate
PubChem CID55265307
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-(4-isocyanobutyl)carbamate
SMILES[C-]#[N+]CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-5-7-11-4/h5-8H2,1-3H3,(H,12,13)
InChIKeyIQLSCBFFDOONPZ-UHFFFAOYSA-N
XLogP2.21
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-isocyanobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-isocyanobutyl)carbamate (CID 55265307) is tert-butyl N-(4-isocyanobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-isocyanobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-isocyanobutyl)carbamate is [C-]#[N+]CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-isocyanobutyl)carbamate?
The InChIKey is IQLSCBFFDOONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-5-7-11-4/h5-8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(4-isocyanobutyl)carbamate?
tert-butyl N-(4-isocyanobutyl)carbamate has a molecular weight of 198.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-isocyanobutyl)carbamate is sourced from PubChem (CID 55265307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).