tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate

C22H31NO5 — CID 10715374

IUPACtert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H31NO5/c1-21(2,3)17(13-18(24)28-22(4,5)6)19(25)23-16(14-27-20(23)26)12-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17+/m0/s1
InChIKeyDVGAIHUNZOJYNS-DLBZAZTESA-N
MW389.49 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate (PubChem CID 10715374) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate
PubChem CID10715374
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H31NO5/c1-21(2,3)17(13-18(24)28-22(4,5)6)19(25)23-16(14-27-20(23)26)12-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17+/m0/s1
InChIKeyDVGAIHUNZOJYNS-DLBZAZTESA-N
XLogP3.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate (CID 10715374) is tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate is CC(C)(C)OC(=O)C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is DVGAIHUNZOJYNS-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31NO5/c1-21(2,3)17(13-18(24)28-22(4,5)6)19(25)23-16(14-27-20(23)26)12-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 389.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 10715374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).