tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO7 — CID 134833842

IUPACtert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](OC(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-9-23-15(21)13(20)14(25-11(2)3)12-10-24-18(7,8)19(12)16(22)26-17(4,5)6/h11-14,20H,9-10H2,1-8H3/t12-,13+,14-/m0/s1
InChIKeyPMXHITVSHNXMOG-MJBXVCDLSA-N
MW375.46 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134833842) has the molecular formula C18H33NO7 and a molecular weight of 375.46 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134833842
Molecular FormulaC18H33NO7
Molecular Weight375.46 g/mol
Exact Mass375.23
IUPAC Nametert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](OC(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-9-23-15(21)13(20)14(25-11(2)3)12-10-24-18(7,8)19(12)16(22)26-17(4,5)6/h11-14,20H,9-10H2,1-8H3/t12-,13+,14-/m0/s1
InChIKeyPMXHITVSHNXMOG-MJBXVCDLSA-N
XLogP2.08
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134833842) is tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@H](O)[C@@H](OC(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-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PMXHITVSHNXMOG-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H33NO7/c1-9-23-15(21)13(20)14(25-11(2)3)12-10-24-18(7,8)19(12)16(22)26-17(4,5)6/h11-14,20H,9-10H2,1-8H3/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 375.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134833842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).