(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H27NO5 — CID 102465063

IUPAC(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C21H27NO5/c1-12(2)14-11-26-20(25)22(14)18(23)15-16(21(3,4)5)19(24)27-17(15)13-9-7-6-8-10-13/h6-10,12,14-17H,11H2,1-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyNUURJCQVXBZOOI-QBPKDAKJSA-N
MW373.45 g/mol
LogP3.57
Rot. Bonds3

About (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102465063) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102465063
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C21H27NO5/c1-12(2)14-11-26-20(25)22(14)18(23)15-16(21(3,4)5)19(24)27-17(15)13-9-7-6-8-10-13/h6-10,12,14-17H,11H2,1-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyNUURJCQVXBZOOI-QBPKDAKJSA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102465063) is (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NUURJCQVXBZOOI-QBPKDAKJSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12(2)14-11-26-20(25)22(14)18(23)15-16(21(3,4)5)19(24)27-17(15)13-9-7-6-8-10-13/h6-10,12,14-17H,11H2,1-5H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 373.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102465063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).