tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate

C13H25N3O3 — CID 108914540

IUPACtert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate
SMILESCC/C(C)=C/NC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-6-10(2)9-16-11(17)14-7-8-15-12(18)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,15,18)(H2,14,16,17)/b10-9+
InChIKeyJUCZMMHPTSPRMD-MDZDMXLPSA-N
MW271.36 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate (PubChem CID 108914540) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate
PubChem CID108914540
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate
SMILESCC/C(C)=C/NC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-6-10(2)9-16-11(17)14-7-8-15-12(18)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,15,18)(H2,14,16,17)/b10-9+
InChIKeyJUCZMMHPTSPRMD-MDZDMXLPSA-N
XLogP2.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate (CID 108914540) is tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate is CC/C(C)=C/NC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate?
The InChIKey is JUCZMMHPTSPRMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-6-10(2)9-16-11(17)14-7-8-15-12(18)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,15,18)(H2,14,16,17)/b10-9+.
What are the key properties of tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate has a molecular weight of 271.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108914540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).