(1-isocyanato-2-methylpropan-2-yl) propanoate

C8H13NO3 — CID 141061040

IUPAC(1-isocyanato-2-methylpropan-2-yl) propanoate
SMILESCCC(=O)OC(C)(C)CN=C=O
InChIInChI=1S/C8H13NO3/c1-4-7(11)12-8(2,3)5-9-6-10/h4-5H2,1-3H3
InChIKeyYOZZNZKCKXGPTR-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.05
Rot. Bonds4

About (1-isocyanato-2-methylpropan-2-yl) propanoate

(1-isocyanato-2-methylpropan-2-yl) propanoate (PubChem CID 141061040) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1-isocyanato-2-methylpropan-2-yl) propanoate.

Molecular Properties

Compound Name(1-isocyanato-2-methylpropan-2-yl) propanoate
PubChem CID141061040
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1-isocyanato-2-methylpropan-2-yl) propanoate
SMILESCCC(=O)OC(C)(C)CN=C=O
InChIInChI=1S/C8H13NO3/c1-4-7(11)12-8(2,3)5-9-6-10/h4-5H2,1-3H3
InChIKeyYOZZNZKCKXGPTR-UHFFFAOYSA-N
XLogP1.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-isocyanato-2-methylpropan-2-yl) propanoate 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 2-isocyanatoacetate
CID 20186635
Tert-butyl 3-isocyanatopropanoate
CID 44721307
Tert-butyl 2-isocyanato-2-methylpropanoate
CID 89557264
tert-butyl (2R)-2-isocyanatopropanoate
CID 7159625
Tert-butyl 2-isocyanatopropanoate
CID 2759402
tert-butyl (2S)-2-isocyanatopropanoate
CID 7016232
Tert-butyl 2-(methylideneamino)acetate
CID 15743659
Tert-butyl 3-isocyanato-2-methylpropanoate
CID 84769691
Tert-butyl 2-isocyanatobutanoate
CID 87338337
2-Isocyanatoethyl 2,2-dimethylpropanoate
CID 90126682
Tert butyl 3-isocyanato-2,2-dimethylpropanoate
CID 131749627
Tert-butyl 2-isocyanatopropanoate;hydrochloride
CID 140971784

Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2-methylpropan-2-yl) propanoate?
The IUPAC name of (1-isocyanato-2-methylpropan-2-yl) propanoate (CID 141061040) is (1-isocyanato-2-methylpropan-2-yl) propanoate.
What is the SMILES notation for (1-isocyanato-2-methylpropan-2-yl) propanoate?
The canonical SMILES for (1-isocyanato-2-methylpropan-2-yl) propanoate is CCC(=O)OC(C)(C)CN=C=O.
What is the InChIKey of (1-isocyanato-2-methylpropan-2-yl) propanoate?
The InChIKey is YOZZNZKCKXGPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(11)12-8(2,3)5-9-6-10/h4-5H2,1-3H3.
What are the key properties of (1-isocyanato-2-methylpropan-2-yl) propanoate?
(1-isocyanato-2-methylpropan-2-yl) propanoate has a molecular weight of 171.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2-methylpropan-2-yl) propanoate is sourced from PubChem (CID 141061040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).