tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate

C9H18N2O2 — CID 131234947

IUPACtert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
SMILESC/C=C/CN(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h5-6H,7,10H2,1-4H3/b6-5+
InChIKeyAKACYBKAOOWLKS-AATRIKPKSA-N
MW186.25 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate

tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate (PubChem CID 131234947) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
PubChem CID131234947
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
SMILESC/C=C/CN(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h5-6H,7,10H2,1-4H3/b6-5+
InChIKeyAKACYBKAOOWLKS-AATRIKPKSA-N
XLogP1.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate
CID 87494656
tert-butyl N-amino-N-(2-amino-2-oxoethyl)carbamate
CID 46900001
tert-butyl N-amino-N-but-2-ynylcarbamate
CID 91623321
tert-butyl 2-ethylhex-4-enoate
CID 141287366
tert-butyl hex-4-enoate
CID 86102608
tert-butyl N-amino-N-[(4-hydroxyphenyl)methyl]carbamate
CID 151301292
tert-butyl N-prop-1-enyl-N-propylcarbamate
CID 90845357
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-(1-cyanopent-3-enyl)-N-(2-hydroxypropan-2-yl)carbamate
CID 123851967
tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate (CID 131234947) is tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate is C/C=C/CN(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate?
The InChIKey is AKACYBKAOOWLKS-AATRIKPKSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h5-6H,7,10H2,1-4H3/b6-5+.
What are the key properties of tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate?
tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate has a molecular weight of 186.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate is sourced from PubChem (CID 131234947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).