tert-butyl N-(3-isocyanatopropyl)carbamate

C9H16N2O3 — CID 20525117

IUPACtert-butyl N-(3-isocyanatopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C=O
InChIInChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7-12/h4-6H2,1-3H3,(H,11,13)
InChIKeyWSTWKGLCTVICLN-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.24
Rot. Bonds4

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

tert-butyl N-(3-isocyanatopropyl)carbamate (PubChem CID 20525117) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanatopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanatopropyl)carbamate
PubChem CID20525117
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nametert-butyl N-(3-isocyanatopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C=O
InChIInChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7-12/h4-6H2,1-3H3,(H,11,13)
InChIKeyWSTWKGLCTVICLN-UHFFFAOYSA-N
XLogP1.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isocyanatopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-isocyanatopropyl)carbamate (CID 20525117) is tert-butyl N-(3-isocyanatopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanatopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanatopropyl)carbamate is CC(C)(C)OC(=O)NCCCN=C=O.
What is the InChIKey of tert-butyl N-(3-isocyanatopropyl)carbamate?
The InChIKey is WSTWKGLCTVICLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7-12/h4-6H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(3-isocyanatopropyl)carbamate?
tert-butyl N-(3-isocyanatopropyl)carbamate has a molecular weight of 200.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanatopropyl)carbamate is sourced from PubChem (CID 20525117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).