trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide

C14H28IN3O3 — CID 162384823

IUPACtrimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)C[N+](C)(C)C)C1.[I-]
InChIInChI=1S/C14H27N3O3.HI/c1-14(2,3)20-13(19)16-11-7-10(8-11)15-12(18)9-17(4,5)6;/h10-11H,7-9H2,1-6H3,(H-,15,16,18,19);1H
InChIKeyVIVNKBMWMFYSIN-UHFFFAOYSA-N
MW413.30 g/mol
LogP-2.13
Rot. Bonds4

About trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide

trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide (PubChem CID 162384823) has the molecular formula C14H28IN3O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide
PubChem CID162384823
Molecular FormulaC14H28IN3O3
Molecular Weight413.30 g/mol
Exact Mass413.12
IUPAC Nametrimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)C[N+](C)(C)C)C1.[I-]
InChIInChI=1S/C14H27N3O3.HI/c1-14(2,3)20-13(19)16-11-7-10(8-11)15-12(18)9-17(4,5)6;/h10-11H,7-9H2,1-6H3,(H-,15,16,18,19);1H
InChIKeyVIVNKBMWMFYSIN-UHFFFAOYSA-N
XLogP-2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095
tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate
CID 86804554
tert-butyl N-[3-(2-propan-2-yloxyethylamino)cyclobutyl]carbamate
CID 104759310
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[3-(3-methylbut-3-enoyl)cyclobutyl]carbamate
CID 165467173
tert-butyl N-[3-(azetidin-3-ylamino)cyclobutyl]carbamate
CID 107239124
tert-butyl N-[3-(2,2-dimethoxyethylamino)cyclobutyl]carbamate
CID 80560818

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide (CID 162384823) is trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide is CC(C)(C)OC(=O)NC1CC(NC(=O)C[N+](C)(C)C)C1.[I-].
What is the InChIKey of trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide?
The InChIKey is VIVNKBMWMFYSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3.HI/c1-14(2,3)20-13(19)16-11-7-10(8-11)15-12(18)9-17(4,5)6;/h10-11H,7-9H2,1-6H3,(H-,15,16,18,19);1H.
What are the key properties of trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide?
trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide has a molecular weight of 413.30 g/mol, XLogP of -2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]-2-oxoethyl]azanium iodide is sourced from PubChem (CID 162384823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).