tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate

C12H21ClN2O3 — CID 59838984

IUPACtert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate
SMILESC=CCCCCN(NC(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-5-6-7-8-9-15(10(13)16)14-11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,17)
InChIKeyCGIKIXCFQLPHTD-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate

tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate (PubChem CID 59838984) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate
PubChem CID59838984
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate
SMILESC=CCCCCN(NC(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-5-6-7-8-9-15(10(13)16)14-11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,17)
InChIKeyCGIKIXCFQLPHTD-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
CID 59084503
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate?
The IUPAC name of tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate (CID 59838984) is tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate is C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)Cl.
What is the InChIKey of tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate?
The InChIKey is CGIKIXCFQLPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-5-6-7-8-9-15(10(13)16)14-11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,17).
What are the key properties of tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate?
tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate has a molecular weight of 276.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[carbonochloridoyl(hex-5-enyl)amino]carbamate is sourced from PubChem (CID 59838984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).