tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate

C12H22N2O2 — CID 20792037

IUPACtert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate
SMILESC=CCNC[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h6-7,10,13H,1-2,8-9H2,3-5H3,(H,14,15)/t10-/m0/s1
InChIKeyYJJSJMYBHCYMTR-JTQLQIEISA-N
MW226.32 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate

tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate (PubChem CID 20792037) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate
PubChem CID20792037
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate
SMILESC=CCNC[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h6-7,10,13H,1-2,8-9H2,3-5H3,(H,14,15)/t10-/m0/s1
InChIKeyYJJSJMYBHCYMTR-JTQLQIEISA-N
XLogP1.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate (CID 20792037) is tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate is C=CCNC[C@H](C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate?
The InChIKey is YJJSJMYBHCYMTR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h6-7,10,13H,1-2,8-9H2,3-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate has a molecular weight of 226.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(prop-2-enylamino)but-3-en-2-yl]carbamate is sourced from PubChem (CID 20792037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).