[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate

C16H21NO5 — CID 170031030

IUPAC[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC(OC(=O)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-11(18)21-14(22-15(20)16(2,3)4)13(19)17-10-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H,17,19)
InChIKeyWCICFDIGWXIFLA-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.78
Rot. Bonds5

About [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate

[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 170031030) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID170031030
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC(OC(=O)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-11(18)21-14(22-15(20)16(2,3)4)13(19)17-10-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H,17,19)
InChIKeyWCICFDIGWXIFLA-UHFFFAOYSA-N
XLogP1.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973
methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
CID 121013025
N-benzyl-2-methylpropanamide;methane
CID 160760567
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
CID 157480609
[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate
CID 101481391
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
2-[acetyl(methyl)amino]-N-benzylpropanamide
CID 10037012
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate (CID 170031030) is [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate is CC(=O)OC(OC(=O)C(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is WCICFDIGWXIFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(18)21-14(22-15(20)16(2,3)4)13(19)17-10-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H,17,19).
What are the key properties of [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate?
[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 307.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170031030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).