tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate

C8H14Cl2N2O2 — CID 87494656

IUPACtert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate
SMILESCC(C)(C)OC(=O)N(N)CC=C(Cl)Cl
InChIInChI=1S/C8H14Cl2N2O2/c1-8(2,3)14-7(13)12(11)5-4-6(9)10/h4H,5,11H2,1-3H3
InChIKeyDSPGDEHVOUXGAA-UHFFFAOYSA-N
MW241.12 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate

tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate (PubChem CID 87494656) has the molecular formula C8H14Cl2N2O2 and a molecular weight of 241.12 g/mol. Its IUPAC name is tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate
PubChem CID87494656
Molecular FormulaC8H14Cl2N2O2
Molecular Weight241.12 g/mol
Exact Mass240.04
IUPAC Nametert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate
SMILESCC(C)(C)OC(=O)N(N)CC=C(Cl)Cl
InChIInChI=1S/C8H14Cl2N2O2/c1-8(2,3)14-7(13)12(11)5-4-6(9)10/h4H,5,11H2,1-3H3
InChIKeyDSPGDEHVOUXGAA-UHFFFAOYSA-N
XLogP2.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 52.42
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
CID 131234947
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tert-butyl N-amino-N-but-2-ynylcarbamate
CID 91623321
tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
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tert-butyl N-(aminomethyl)-N-ethylcarbamate
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tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
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tert-butyl N-amino-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 162739122
tert-butyl N-(2-hydroxyiminoethyl)-N-methylcarbamate
CID 163398675
(2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate
CID 123895936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate (CID 87494656) is tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate is CC(C)(C)OC(=O)N(N)CC=C(Cl)Cl.
What is the InChIKey of tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate?
The InChIKey is DSPGDEHVOUXGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2N2O2/c1-8(2,3)14-7(13)12(11)5-4-6(9)10/h4H,5,11H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate?
tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate has a molecular weight of 241.12 g/mol, XLogP of 2.42, 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-(3,3-dichloroprop-2-enyl)carbamate is sourced from PubChem (CID 87494656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).