tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H31NO6 — CID 101484571

IUPACtert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)28-19(24)22-16(14-27-21(22,4)5)17(12-18(23)25-6)26-13-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyBMHNRWYMOTYBBD-IAGOWNOFSA-N
MW393.48 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101484571) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101484571
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)28-19(24)22-16(14-27-21(22,4)5)17(12-18(23)25-6)26-13-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyBMHNRWYMOTYBBD-IAGOWNOFSA-N
XLogP3.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101484571) is tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)C[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BMHNRWYMOTYBBD-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)28-19(24)22-16(14-27-21(22,4)5)17(12-18(23)25-6)26-13-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101484571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).