tert-butyl N-(3-isocyanopropyl)carbamate

C9H16N2O2 — CID 2757233

IUPACtert-butyl N-(3-isocyanopropyl)carbamate
SMILES[C-]#[N+]CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h5-7H2,1-3H3,(H,11,12)
InChIKeyZNWFHOKFUDYMDR-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl N-(3-isocyanopropyl)carbamate

tert-butyl N-(3-isocyanopropyl)carbamate (PubChem CID 2757233) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanopropyl)carbamate
PubChem CID2757233
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-(3-isocyanopropyl)carbamate
SMILES[C-]#[N+]CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h5-7H2,1-3H3,(H,11,12)
InChIKeyZNWFHOKFUDYMDR-UHFFFAOYSA-N
XLogP1.82
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.82
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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Related Compounds

tert-butyl N-(4-aminobutyl)carbamate
CID 4351
tert-Butyl (3-((4-((3-aminopropyl)amino)butyl)amino)propyl)carbamate
CID 9882867
N-(tert-Butoxycarbonyl)-1,5-diaminopentane
CID 4352
tert-butyl N-((1S)-1-cyanoethyl)carbamate
CID 638383
Tert-butyl N-ethylcarbamate
CID 11198486
N-BOC-ethylenediamine
CID 187201
tert-butyl N-(cyanomethyl)carbamate
CID 545844
N-BOC-1,6-diaminohexane
CID 2733170
tert-Butyl (3-aminopropyl)carbamate
CID 2735700
tert-Butyl (6-aminohexyl)carbamate monohydrochloride
CID 3017638
Tert-butyl N-butylcarbamate
CID 4271883
1,1-Dimethylethyl 13,13-dimethyl-11-oxo-12-oxa-2,6,10-triazatetradecanoate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isocyanopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-isocyanopropyl)carbamate (CID 2757233) is tert-butyl N-(3-isocyanopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanopropyl)carbamate is [C-]#[N+]CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-isocyanopropyl)carbamate?
The InChIKey is ZNWFHOKFUDYMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h5-7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(3-isocyanopropyl)carbamate?
tert-butyl N-(3-isocyanopropyl)carbamate has a molecular weight of 184.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanopropyl)carbamate is sourced from PubChem (CID 2757233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).