4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one

C13H18N2O4 — CID 155133310

IUPAC4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one
SMILESC[C@H](COCc1ccccc1)N1COOCNC1=O
InChIInChI=1S/C13H18N2O4/c1-11(15-10-19-18-9-14-13(15)16)7-17-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyBBXVDBLQEXGSMG-LLVKDONJSA-N
MW266.30 g/mol
LogP1.48
Rot. Bonds5

About 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one

4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one (PubChem CID 155133310) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one.

Molecular Properties

Compound Name4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one
PubChem CID155133310
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one
SMILESC[C@H](COCc1ccccc1)N1COOCNC1=O
InChIInChI=1S/C13H18N2O4/c1-11(15-10-19-18-9-14-13(15)16)7-17-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyBBXVDBLQEXGSMG-LLVKDONJSA-N
XLogP1.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-phenylmethoxyethane-1,1-diol
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1-(1-phenylpropan-2-yl)-1,3-diazinan-2-one
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2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
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4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one?
The IUPAC name of 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one (CID 155133310) is 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one.
What is the SMILES notation for 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one?
The canonical SMILES for 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one is C[C@H](COCc1ccccc1)N1COOCNC1=O.
What is the InChIKey of 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one?
The InChIKey is BBXVDBLQEXGSMG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-11(15-10-19-18-9-14-13(15)16)7-17-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,16)/t11-/m1/s1.
What are the key properties of 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one?
4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one has a molecular weight of 266.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-phenylmethoxypropan-2-yl]-1,2,4,6-dioxadiazepan-5-one is sourced from PubChem (CID 155133310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).