dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate

C22H40N2O4 — CID 169090818

IUPACdicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.C=CCN(CC(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-11(7-8(12)13)9(14)15-10(2,3)4/h11-13H,1-10H2;5H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyQZLCAJXYWFQXKA-UHFFFAOYSA-N
MW396.57 g/mol
LogP2.37
Rot. Bonds6

About dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate

dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate (PubChem CID 169090818) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Namedicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate
PubChem CID169090818
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Namedicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.C=CCN(CC(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-11(7-8(12)13)9(14)15-10(2,3)4/h11-13H,1-10H2;5H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyQZLCAJXYWFQXKA-UHFFFAOYSA-N
XLogP2.37
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate
CID 18940748
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508
tert-butyl N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-prop-2-enylcarbamate
CID 118798912
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 102601738
tert-butyl N-[2-oxo-2-(1,2-thiazol-5-yl)ethyl]-N-prop-2-enylcarbamate
CID 86697894
tert-butyl N-(2-cyclopentyl-2-oxoethyl)-N-ethylcarbamate
CID 165468490
tert-butyl N-amino-N-[2-[cyclopentyl(2-oxoethyl)amino]-2-oxoacetyl]carbamate
CID 173049218
2-[2-cyclopentylideneethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 174388084

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate?
The IUPAC name of dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate (CID 169090818) is dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate.
What is the SMILES notation for dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate?
The canonical SMILES for dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate is C1CCC([NH2+]C2CCCCC2)CC1.C=CCN(CC(=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate?
The InChIKey is QZLCAJXYWFQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-11(7-8(12)13)9(14)15-10(2,3)4/h11-13H,1-10H2;5H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate?
dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate has a molecular weight of 396.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 169090818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).