benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate

C13H17NO4 — CID 175511207

IUPACbenzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate
SMILESCCNC1OC1COC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-14-12-11(18-12)9-17-13(15)16-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3
InChIKeyGJWZHTBTZADMAZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds6

About benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate

benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate (PubChem CID 175511207) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate
PubChem CID175511207
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate
SMILESCCNC1OC1COC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-14-12-11(18-12)9-17-13(15)16-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3
InChIKeyGJWZHTBTZADMAZ-UHFFFAOYSA-N
XLogP1.67
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate?
The IUPAC name of benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate (CID 175511207) is benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate?
The canonical SMILES for benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate is CCNC1OC1COC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate?
The InChIKey is GJWZHTBTZADMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-14-12-11(18-12)9-17-13(15)16-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3.
What are the key properties of benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate?
benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate has a molecular weight of 251.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-(ethylamino)oxiran-2-yl]methyl carbonate is sourced from PubChem (CID 175511207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).