[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C20H18N2O6 — CID 4236552

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25)
InChIKeyLPPPUMGNQKOMNM-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.75
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4236552) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID4236552
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25)
InChIKeyLPPPUMGNQKOMNM-UHFFFAOYSA-N
XLogP2.75
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 4236552) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is LPPPUMGNQKOMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4236552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).