benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate

C15H19NO4 — CID 122370023

IUPACbenzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate
SMILESCC1(C)C(=O)CC1ONCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)12(17)8-13(15)20-16-9-14(18)19-10-11-6-4-3-5-7-11/h3-7,13,16H,8-10H2,1-2H3
InChIKeyWRUSADPFUUJRRS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds6

About benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate

benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate (PubChem CID 122370023) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate
PubChem CID122370023
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namebenzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate
SMILESCC1(C)C(=O)CC1ONCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(2)12(17)8-13(15)20-16-9-14(18)19-10-11-6-4-3-5-7-11/h3-7,13,16H,8-10H2,1-2H3
InChIKeyWRUSADPFUUJRRS-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
4-methyl-4-[(2-oxo-2-phenylmethoxyethyl)amino]piperidine-1-carboxylic acid
CID 122625042
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
CID 171057016
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
CID 10106053

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate?
The IUPAC name of benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate (CID 122370023) is benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate.
What is the SMILES notation for benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate?
The canonical SMILES for benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate is CC1(C)C(=O)CC1ONCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate?
The InChIKey is WRUSADPFUUJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2)12(17)8-13(15)20-16-9-14(18)19-10-11-6-4-3-5-7-11/h3-7,13,16H,8-10H2,1-2H3.
What are the key properties of benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate?
benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate has a molecular weight of 277.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate is sourced from PubChem (CID 122370023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).