tert-butyl N-(3-oxopentan-2-ylidene)carbamate

C10H17NO3 — CID 123250842

IUPACtert-butyl N-(3-oxopentan-2-ylidene)carbamate
SMILESCCC(=O)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h6H2,1-5H3
InChIKeyGGHHUCVWEKWBCL-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl N-(3-oxopentan-2-ylidene)carbamate

tert-butyl N-(3-oxopentan-2-ylidene)carbamate (PubChem CID 123250842) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-(3-oxopentan-2-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopentan-2-ylidene)carbamate
PubChem CID123250842
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl N-(3-oxopentan-2-ylidene)carbamate
SMILESCCC(=O)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h6H2,1-5H3
InChIKeyGGHHUCVWEKWBCL-UHFFFAOYSA-N
XLogP2.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxopentan-2-ylidene)carbamate?
The IUPAC name of tert-butyl N-(3-oxopentan-2-ylidene)carbamate (CID 123250842) is tert-butyl N-(3-oxopentan-2-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxopentan-2-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(3-oxopentan-2-ylidene)carbamate is CCC(=O)C(C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-oxopentan-2-ylidene)carbamate?
The InChIKey is GGHHUCVWEKWBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h6H2,1-5H3.
What are the key properties of tert-butyl N-(3-oxopentan-2-ylidene)carbamate?
tert-butyl N-(3-oxopentan-2-ylidene)carbamate has a molecular weight of 199.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopentan-2-ylidene)carbamate is sourced from PubChem (CID 123250842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).