1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate

C13H19NO5 — CID 87640415

IUPAC1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate
SMILESCOC(C)OC.O=CCNC(=O)Oc1ccccc1
InChIInChI=1S/C9H9NO3.C4H10O2/c11-7-6-10-9(12)13-8-4-2-1-3-5-8;1-4(5-2)6-3/h1-5,7H,6H2,(H,10,12);4H,1-3H3
InChIKeyWPYWLPJBXDWCER-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.60
Rot. Bonds5

About 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate

1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate (PubChem CID 87640415) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Name1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate
PubChem CID87640415
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate
SMILESCOC(C)OC.O=CCNC(=O)Oc1ccccc1
InChIInChI=1S/C9H9NO3.C4H10O2/c11-7-6-10-9(12)13-8-4-2-1-3-5-8;1-4(5-2)6-3/h1-5,7H,6H2,(H,10,12);4H,1-3H3
InChIKeyWPYWLPJBXDWCER-UHFFFAOYSA-N
XLogP1.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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phenyl (2S)-2-methoxypropanoate
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2-hydroxy-3-(phenoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate?
The IUPAC name of 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate (CID 87640415) is 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate?
The canonical SMILES for 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate is COC(C)OC.O=CCNC(=O)Oc1ccccc1.
What is the InChIKey of 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate?
The InChIKey is WPYWLPJBXDWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C4H10O2/c11-7-6-10-9(12)13-8-4-2-1-3-5-8;1-4(5-2)6-3/h1-5,7H,6H2,(H,10,12);4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate?
1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate has a molecular weight of 269.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;phenyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87640415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).