tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate

C8H14N2O3 — CID 45092432

IUPACtert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N/C(C=O)=C/N
InChIInChI=1S/C8H14N2O3/c1-8(2,3)13-7(12)10-6(4-9)5-11/h4-5H,9H2,1-3H3,(H,10,12)/b6-4+
InChIKeyQQWZKCXNCNXPLI-GQCTYLIASA-N
MW186.21 g/mol
LogP0.51
Rot. Bonds2

About tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate

tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate (PubChem CID 45092432) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate
PubChem CID45092432
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nametert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N/C(C=O)=C/N
InChIInChI=1S/C8H14N2O3/c1-8(2,3)13-7(12)10-6(4-9)5-11/h4-5H,9H2,1-3H3,(H,10,12)/b6-4+
InChIKeyQQWZKCXNCNXPLI-GQCTYLIASA-N
XLogP0.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-prop-2-enoylcarbamate
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tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate
CID 155091692
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
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ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
CID 58186857
CID 58186857
tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
CID 173064002
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
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tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate (CID 45092432) is tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate is CC(C)(C)OC(=O)N/C(C=O)=C/N.
What is the InChIKey of tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate?
The InChIKey is QQWZKCXNCNXPLI-GQCTYLIASA-N. The full InChI is InChI=1S/C8H14N2O3/c1-8(2,3)13-7(12)10-6(4-9)5-11/h4-5H,9H2,1-3H3,(H,10,12)/b6-4+.
What are the key properties of tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate?
tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate has a molecular weight of 186.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate is sourced from PubChem (CID 45092432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).