benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate

C18H27NO4 — CID 155543608

IUPACbenzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate
SMILESCCCCCCCC1CN(C(=O)OCc2ccccc2)OC1O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-9-12-16-13-19(23-17(16)20)18(21)22-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,20H,2-5,9,12-14H2,1H3
InChIKeyBDIKNOIUVJVFSM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.87
Rot. Bonds8

About benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate

benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate (PubChem CID 155543608) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate
PubChem CID155543608
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate
SMILESCCCCCCCC1CN(C(=O)OCc2ccccc2)OC1O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-9-12-16-13-19(23-17(16)20)18(21)22-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,20H,2-5,9,12-14H2,1H3
InChIKeyBDIKNOIUVJVFSM-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate?
The IUPAC name of benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate (CID 155543608) is benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate is CCCCCCCC1CN(C(=O)OCc2ccccc2)OC1O.
What is the InChIKey of benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate?
The InChIKey is BDIKNOIUVJVFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-2-3-4-5-9-12-16-13-19(23-17(16)20)18(21)22-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,20H,2-5,9,12-14H2,1H3.
What are the key properties of benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate?
benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 155543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).