3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one

C14H17NO2 — CID 2825484

IUPAC3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one
SMILESC/C(=N\CCc1ccccc1)C1CCOC1=O
InChIInChI=1S/C14H17NO2/c1-11(13-8-10-17-14(13)16)15-9-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/b15-11+
InChIKeyNJGMMILBDLSEMX-RVDMUPIBSA-N
MW231.30 g/mol
LogP2.25
Rot. Bonds4

About 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one

3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one (PubChem CID 2825484) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one.

Molecular Properties

Compound Name3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one
PubChem CID2825484
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one
SMILESC/C(=N\CCc1ccccc1)C1CCOC1=O
InChIInChI=1S/C14H17NO2/c1-11(13-8-10-17-14(13)16)15-9-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/b15-11+
InChIKeyNJGMMILBDLSEMX-RVDMUPIBSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one?
The IUPAC name of 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one (CID 2825484) is 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one.
What is the SMILES notation for 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one?
The canonical SMILES for 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one is C/C(=N\CCc1ccccc1)C1CCOC1=O.
What is the InChIKey of 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one?
The InChIKey is NJGMMILBDLSEMX-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11(13-8-10-17-14(13)16)15-9-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/b15-11+.
What are the key properties of 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one?
3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one is sourced from PubChem (CID 2825484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).