methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate

C21H31NO5 — CID 14796049

IUPACmethyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)C1C(C)ON(Cc2ccccc2)C1C(C)COC1CCCCO1
InChIInChI=1S/C21H31NO5/c1-15(14-26-18-11-7-8-12-25-18)20-19(21(23)24-3)16(2)27-22(20)13-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14H2,1-3H3
InChIKeyJBIQIJIDQRIROA-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.16
Rot. Bonds7

About methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate

methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate (PubChem CID 14796049) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate
PubChem CID14796049
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)C1C(C)ON(Cc2ccccc2)C1C(C)COC1CCCCO1
InChIInChI=1S/C21H31NO5/c1-15(14-26-18-11-7-8-12-25-18)20-19(21(23)24-3)16(2)27-22(20)13-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14H2,1-3H3
InChIKeyJBIQIJIDQRIROA-UHFFFAOYSA-N
XLogP3.16
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate?
The IUPAC name of methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate (CID 14796049) is methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate is COC(=O)C1C(C)ON(Cc2ccccc2)C1C(C)COC1CCCCO1.
What is the InChIKey of methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate?
The InChIKey is JBIQIJIDQRIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-15(14-26-18-11-7-8-12-25-18)20-19(21(23)24-3)16(2)27-22(20)13-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14H2,1-3H3.
What are the key properties of methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate?
methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 14796049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).