tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate

C13H20N2O3 — CID 20556986

IUPACtert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)C1=CCC=CC1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyWWIWEOGJRZRVSD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate

tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate (PubChem CID 20556986) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
PubChem CID20556986
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)C1=CCC=CC1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyWWIWEOGJRZRVSD-UHFFFAOYSA-N
XLogP1.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.64
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

tert-butyl (2S)-2-carbamoyl-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134352744
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CID 69961170
tert-butyl N-[(2S)-1-[(2-fluoro-2-piperidin-3-ylideneethyl)amino]-1-oxopropan-2-yl]carbamate
CID 141321924
tert-butyl N-[(1S,6R)-6-acetamido-5-oxocyclohex-3-en-1-yl]carbamate
CID 16059007
methyl N-cyclohex-2-en-1-yl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]carbamate
CID 139233974
tert-butyl N-[2-[acetyl(cyclohex-2-en-1-yl)amino]acetyl]carbamate
CID 139233976
tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825587
tert-butyl (2R,4S)-2-[[(1S)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825588
tert-butyl (2R,4S)-2-(cyclohex-2-en-1-ylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 121516178
tert-butyl N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamate
CID 11063793
tert-butyl N-[(2S)-1-(but-3-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 16116675
tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
CID 20501485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate (CID 20556986) is tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate is CC(C)(C)OC(=O)NC(C(N)=O)C1=CCC=CC1.
What is the InChIKey of tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The InChIKey is WWIWEOGJRZRVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate has a molecular weight of 252.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate is sourced from PubChem (CID 20556986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).