tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate

C13H24N2O3 — CID 170759640

IUPACtert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
SMILESC=C(O)CCCC/N=C(\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-10(16)8-6-7-9-14-11(2)15-12(17)18-13(3,4)5/h16H,1,6-9H2,2-5H3,(H,14,15,17)
InChIKeyIPOAOUMPIILSFY-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate

tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate (PubChem CID 170759640) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
PubChem CID170759640
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
SMILESC=C(O)CCCC/N=C(\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-10(16)8-6-7-9-14-11(2)15-12(17)18-13(3,4)5/h16H,1,6-9H2,2-5H3,(H,14,15,17)
InChIKeyIPOAOUMPIILSFY-UHFFFAOYSA-N
XLogP3.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate
CID 134554238
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
CID 160746764
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
tert-butyl N-(N-butyl-C-ethylcarbonimidoyl)carbamate
CID 123154029
tert-butyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 91170836
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate (CID 170759640) is tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate is C=C(O)CCCC/N=C(\C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate?
The InChIKey is IPOAOUMPIILSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(16)8-6-7-9-14-11(2)15-12(17)18-13(3,4)5/h16H,1,6-9H2,2-5H3,(H,14,15,17).
What are the key properties of tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate?
tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 170759640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).