tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H35NO9 — CID 134850910

IUPACtert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](OC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO9/c1-10-26-15(23)13(22)14(28-17(25)30-19(5,6)7)12-11-27-20(8,9)21(12)16(24)29-18(2,3)4/h12-14,22H,10-11H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyZIMPRXUHUKFEQX-MJBXVCDLSA-N
MW433.50 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134850910) has the molecular formula C20H35NO9 and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134850910
Molecular FormulaC20H35NO9
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Nametert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](OC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO9/c1-10-26-15(23)13(22)14(28-17(25)30-19(5,6)7)12-11-27-20(8,9)21(12)16(24)29-18(2,3)4/h12-14,22H,10-11H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyZIMPRXUHUKFEQX-MJBXVCDLSA-N
XLogP2.60
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134850910) is tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@H](O)[C@@H](OC(=O)OC(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZIMPRXUHUKFEQX-MJBXVCDLSA-N. The full InChI is InChI=1S/C20H35NO9/c1-10-26-15(23)13(22)14(28-17(25)30-19(5,6)7)12-11-27-20(8,9)21(12)16(24)29-18(2,3)4/h12-14,22H,10-11H2,1-9H3/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).