(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione

C14H15NO3 — CID 7307944

IUPAC(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
SMILESC/C(=N\Cc1ccccc1)[C@@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/b15-9+/t10-,12+/m1/s1
InChIKeyQHHKOBBWWXHYEY-MGWVCDIQSA-N
MW245.28 g/mol
LogP1.78
Rot. Bonds3

About (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione

(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione (PubChem CID 7307944) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
PubChem CID7307944
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
SMILESC/C(=N\Cc1ccccc1)[C@@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/b15-9+/t10-,12+/m1/s1
InChIKeyQHHKOBBWWXHYEY-MGWVCDIQSA-N
XLogP1.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]indene-1,3-dione
CID 7342721
3-(N-benzyl-C-methylcarbonimidoyl)-1-(2,6-dichlorophenyl)-3H-indol-2-one
CID 7547806
N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)furan-2-yl]ethanimine
CID 20701710
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
3-benzyliminobutanoic acid
CID 23175618
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
CID 121007598
5-(N-benzyl-C-phenylcarbonimidoyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6983496
methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
CID 91564122
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
CID 90706760

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione?
The IUPAC name of (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione (CID 7307944) is (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione?
The canonical SMILES for (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione is C/C(=N\Cc1ccccc1)[C@@H]1C(=O)O[C@H](C)C1=O.
What is the InChIKey of (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione?
The InChIKey is QHHKOBBWWXHYEY-MGWVCDIQSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(12-13(16)10(2)18-14(12)17)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/b15-9+/t10-,12+/m1/s1.
What are the key properties of (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione?
(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione has a molecular weight of 245.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione is sourced from PubChem (CID 7307944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).