[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate

C21H25NO4 — CID 6710113

IUPAC[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate
SMILESCC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)22-19(23)18(15-25-14-16-10-6-4-7-11-16)26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,23)
InChIKeyBDNIUYNQZBZUQU-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.34
Rot. Bonds7

About [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate

[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate (PubChem CID 6710113) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate
PubChem CID6710113
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate
SMILESCC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)22-19(23)18(15-25-14-16-10-6-4-7-11-16)26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,23)
InChIKeyBDNIUYNQZBZUQU-UHFFFAOYSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate (CID 6710113) is [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate is CC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate?
The InChIKey is BDNIUYNQZBZUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)22-19(23)18(15-25-14-16-10-6-4-7-11-16)26-20(24)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,23).
What are the key properties of [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate?
[1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate has a molecular weight of 355.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxo-3-phenylmethoxypropan-2-yl] benzoate is sourced from PubChem (CID 6710113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).