propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate

C18H31N2O7P — CID 102576943

IUPACpropan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESC=C(C)/C(=C\[P+]1([O-])OCC(C)(C)CO1)N(NC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C18H31N2O7P/c1-12(2)15(9-28(23)24-10-18(7,8)11-25-28)20(17(22)27-14(5)6)19-16(21)26-13(3)4/h9,13-14H,1,10-11H2,2-8H3,(H,19,21)/b15-9+
InChIKeyNJQIIDFSXDVUSW-OQLLNIDSSA-N
MW418.43 g/mol
LogP3.50
Rot. Bonds5

About propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 102576943) has the molecular formula C18H31N2O7P and a molecular weight of 418.43 g/mol. Its IUPAC name is propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID102576943
Molecular FormulaC18H31N2O7P
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Namepropan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESC=C(C)/C(=C\[P+]1([O-])OCC(C)(C)CO1)N(NC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C18H31N2O7P/c1-12(2)15(9-28(23)24-10-18(7,8)11-25-28)20(17(22)27-14(5)6)19-16(21)26-13(3)4/h9,13-14H,1,10-11H2,2-8H3,(H,19,21)/b15-9+
InChIKeyNJQIIDFSXDVUSW-OQLLNIDSSA-N
XLogP3.50
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate with MolForge

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Related Compounds

[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 122208021
propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102392487
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
propan-2-yl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102043449
propan-2-yl N-methyl-N-(oxetan-3-yl)carbamate
CID 58468928
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 146210315
1-(ethenylamino)ethyl 2-methylprop-2-enoate
CID 87899404
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
propan-2-yl N-[(3-chloro-2,2-dimethylcyclobutyl)sulfamoyl]carbamate
CID 114632202
propan-2-yl N-(4-hydroxy-2,3,5-trimethylphenyl)-N-(propan-2-yloxycarbonylamino)carbamate
CID 102102366
propan-2-yl N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfamoyl]carbamate
CID 107389934

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 102576943) is propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate is C=C(C)/C(=C\[P+]1([O-])OCC(C)(C)CO1)N(NC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is NJQIIDFSXDVUSW-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H31N2O7P/c1-12(2)15(9-28(23)24-10-18(7,8)11-25-28)20(17(22)27-14(5)6)19-16(21)26-13(3)4/h9,13-14H,1,10-11H2,2-8H3,(H,19,21)/b15-9+.
What are the key properties of propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 418.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 102576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).