benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C18H25NO4 — CID 14649485

IUPACbenzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1[C@H](C=O)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)10-15-16(11-20)23-18(3,4)19(15)17(21)22-12-14-8-6-5-7-9-14/h5-9,11,13,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyQWQMESUNXRQYDP-HOTGVXAUSA-N
MW319.40 g/mol
LogP3.37
Rot. Bonds5

About benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 14649485) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID14649485
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1[C@H](C=O)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)10-15-16(11-20)23-18(3,4)19(15)17(21)22-12-14-8-6-5-7-9-14/h5-9,11,13,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyQWQMESUNXRQYDP-HOTGVXAUSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 14649485) is benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is CC(C)C[C@H]1[C@H](C=O)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is QWQMESUNXRQYDP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)10-15-16(11-20)23-18(3,4)19(15)17(21)22-12-14-8-6-5-7-9-14/h5-9,11,13,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14649485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).