tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate

C12H22N2O3 — CID 22062405

IUPACtert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate
SMILESC=C(C)C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-9(2)10(15)13-7-6-8-14-11(16)17-12(3,4)5/h1,6-8H2,2-5H3,(H,13,15)(H,14,16)
InChIKeyQLWQBUVPOLBDCD-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds5

About tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate

tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate (PubChem CID 22062405) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate
PubChem CID22062405
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate
SMILESC=C(C)C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-9(2)10(15)13-7-6-8-14-11(16)17-12(3,4)5/h1,6-8H2,2-5H3,(H,13,15)(H,14,16)
InChIKeyQLWQBUVPOLBDCD-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate (CID 22062405) is tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate is C=C(C)C(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate?
The InChIKey is QLWQBUVPOLBDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)10(15)13-7-6-8-14-11(16)17-12(3,4)5/h1,6-8H2,2-5H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate?
tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methylprop-2-enoylamino)propyl]carbamate is sourced from PubChem (CID 22062405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).