tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate

C12H22N2O3 — CID 87319476

IUPACtert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate
SMILESC=CCNC(=O)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(7-2)14-11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16)
InChIKeyXBPZXNADNYZOQM-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds5

About tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate

tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate (PubChem CID 87319476) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate
PubChem CID87319476
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate
SMILESC=CCNC(=O)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(7-2)14-11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16)
InChIKeyXBPZXNADNYZOQM-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-[[(E)-but-2-enyl]-butylamino]-2-oxoethyl]carbamate
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tert-butyl N-[(2S)-1-[butyl(ethyl)amino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate (CID 87319476) is tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate is C=CCNC(=O)C(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate?
The InChIKey is XBPZXNADNYZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(7-2)14-11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]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-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate is sourced from PubChem (CID 87319476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).