tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate

C12H22N2O3 — CID 91758220

IUPACtert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate
SMILESC=CC(CC(=O)N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(8-10(15)14(5)6)13-11(16)17-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16)
InChIKeyZCILRBCMYVFZIB-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate

tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate (PubChem CID 91758220) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate
PubChem CID91758220
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate
SMILESC=CC(CC(=O)N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(8-10(15)14(5)6)13-11(16)17-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16)
InChIKeyZCILRBCMYVFZIB-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate (CID 91758220) is tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate is C=CC(CC(=O)N(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate?
The InChIKey is ZCILRBCMYVFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7-9(8-10(15)14(5)6)13-11(16)17-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16).
What are the key properties of tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate?
tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(dimethylamino)-5-oxopent-1-en-3-yl]carbamate is sourced from PubChem (CID 91758220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).