[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate

C21H21NO7 — CID 67708549

IUPAC[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate
SMILESCC(=O)N1C(COC(=O)Oc2ccccc2)CC1COC(=O)Oc1ccccc1
InChIInChI=1S/C21H21NO7/c1-15(23)22-16(13-26-20(24)28-18-8-4-2-5-9-18)12-17(22)14-27-21(25)29-19-10-6-3-7-11-19/h2-11,16-17H,12-14H2,1H3
InChIKeySMHRRWAHHAKGQX-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.41
Rot. Bonds6

About [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate

[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate (PubChem CID 67708549) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate.

Molecular Properties

Compound Name[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate
PubChem CID67708549
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate
SMILESCC(=O)N1C(COC(=O)Oc2ccccc2)CC1COC(=O)Oc1ccccc1
InChIInChI=1S/C21H21NO7/c1-15(23)22-16(13-26-20(24)28-18-8-4-2-5-9-18)12-17(22)14-27-21(25)29-19-10-6-3-7-11-19/h2-11,16-17H,12-14H2,1H3
InChIKeySMHRRWAHHAKGQX-UHFFFAOYSA-N
XLogP3.41
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate?
The IUPAC name of [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate (CID 67708549) is [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate.
What is the SMILES notation for [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate?
The canonical SMILES for [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate is CC(=O)N1C(COC(=O)Oc2ccccc2)CC1COC(=O)Oc1ccccc1.
What is the InChIKey of [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate?
The InChIKey is SMHRRWAHHAKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-15(23)22-16(13-26-20(24)28-18-8-4-2-5-9-18)12-17(22)14-27-21(25)29-19-10-6-3-7-11-19/h2-11,16-17H,12-14H2,1H3.
What are the key properties of [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate?
[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate has a molecular weight of 399.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate is sourced from PubChem (CID 67708549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).