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

C10H18N2O2 — CID 123757189

IUPACtert-butyl N-(3-iminopentan-2-ylidene)carbamate
SMILES[H]/N=C(\CC)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-6-8(11)7(2)12-9(13)14-10(3,4)5/h11H,6H2,1-5H3/b11-8+,12-7?
InChIKeyZPZAHRRLZIHXPZ-BJBCGDMKSA-N
MW198.27 g/mol
LogP2.81
Rot. Bonds2

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

tert-butyl N-(3-iminopentan-2-ylidene)carbamate (PubChem CID 123757189) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-(3-iminopentan-2-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iminopentan-2-ylidene)carbamate
PubChem CID123757189
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-(3-iminopentan-2-ylidene)carbamate
SMILES[H]/N=C(\CC)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-6-8(11)7(2)12-9(13)14-10(3,4)5/h11H,6H2,1-5H3/b11-8+,12-7?
InChIKeyZPZAHRRLZIHXPZ-BJBCGDMKSA-N
XLogP2.81
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-iminopentan-2-ylidene)carbamate?
The IUPAC name of tert-butyl N-(3-iminopentan-2-ylidene)carbamate (CID 123757189) is tert-butyl N-(3-iminopentan-2-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(3-iminopentan-2-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(3-iminopentan-2-ylidene)carbamate is [H]/N=C(\CC)C(C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-iminopentan-2-ylidene)carbamate?
The InChIKey is ZPZAHRRLZIHXPZ-BJBCGDMKSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-6-8(11)7(2)12-9(13)14-10(3,4)5/h11H,6H2,1-5H3/b11-8+,12-7?.
What are the key properties of tert-butyl N-(3-iminopentan-2-ylidene)carbamate?
tert-butyl N-(3-iminopentan-2-ylidene)carbamate has a molecular weight of 198.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iminopentan-2-ylidene)carbamate is sourced from PubChem (CID 123757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).