(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one

C17H21N3O2 — CID 95902998

IUPAC(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)Cc2nccn2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C17H21N3O2/c1-13-10-15(17(21)22-13)19(2)12-16-18-8-9-20(16)11-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyDRUMRPRYNWKJAB-HIFRSBDPSA-N
MW299.37 g/mol
LogP2.07
Rot. Bonds5

About (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one

(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95902998) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one
PubChem CID95902998
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)Cc2nccn2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C17H21N3O2/c1-13-10-15(17(21)22-13)19(2)12-16-18-8-9-20(16)11-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyDRUMRPRYNWKJAB-HIFRSBDPSA-N
XLogP2.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one (CID 95902998) is (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one is C[C@@H]1C[C@H](N(C)Cc2nccn2Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is DRUMRPRYNWKJAB-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-10-15(17(21)22-13)19(2)12-16-18-8-9-20(16)11-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one?
(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).