tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate

C13H25N3O4 — CID 162368164

IUPACtert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate
SMILES[H]/N=C(\N)C(NC(=O)OCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)9(10(14)15)16-11(18)19-7-8(17)20-13(4,5)6/h9H,7H2,1-6H3,(H3,14,15)(H,16,18)
InChIKeyFJLFMAOYWIHJOB-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate

tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate (PubChem CID 162368164) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate
PubChem CID162368164
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate
SMILES[H]/N=C(\N)C(NC(=O)OCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)9(10(14)15)16-11(18)19-7-8(17)20-13(4,5)6/h9H,7H2,1-6H3,(H3,14,15)(H,16,18)
InChIKeyFJLFMAOYWIHJOB-UHFFFAOYSA-N
XLogP1.40
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87503014
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CID 61428279
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[(2S)-1-[carbamoyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87212977
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid
CID 89359351
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
(4-amino-4-imino-2,3-dimethylbutan-2-yl) carbamate
CID 174596017
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate?
The IUPAC name of tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate (CID 162368164) is tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate?
The canonical SMILES for tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate is [H]/N=C(\N)C(NC(=O)OCC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate?
The InChIKey is FJLFMAOYWIHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-12(2,3)9(10(14)15)16-11(18)19-7-8(17)20-13(4,5)6/h9H,7H2,1-6H3,(H3,14,15)(H,16,18).
What are the key properties of tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate?
tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate has a molecular weight of 287.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate is sourced from PubChem (CID 162368164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).