tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate

C10H18N2O3 — CID 86072005

IUPACtert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,12,14)
InChIKeyCDTUHXQCSAQXCB-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.94
Rot. Bonds4

About tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate

tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate (PubChem CID 86072005) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate
PubChem CID86072005
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nametert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,12,14)
InChIKeyCDTUHXQCSAQXCB-UHFFFAOYSA-N
XLogP0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate (CID 86072005) is tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate is C=CCC(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate?
The InChIKey is CDTUHXQCSAQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,12,14).
What are the key properties of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate?
tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate has a molecular weight of 214.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)carbamate is sourced from PubChem (CID 86072005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).