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

C21H29NO5 — CID 10523514

IUPACtert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO5/c1-14(2)17(12-18(23)27-21(3,4)5)19(24)22-16(13-26-20(22)25)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17-/m0/s1
InChIKeySRNCJCMKPHDEDG-IRXDYDNUSA-N
MW375.47 g/mol
LogP3.58
Rot. Bonds6

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

tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate (PubChem CID 10523514) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate
PubChem CID10523514
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nametert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO5/c1-14(2)17(12-18(23)27-21(3,4)5)19(24)22-16(13-26-20(22)25)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17-/m0/s1
InChIKeySRNCJCMKPHDEDG-IRXDYDNUSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.58
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-methylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate (CID 10523514) is tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate?
The InChIKey is SRNCJCMKPHDEDG-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29NO5/c1-14(2)17(12-18(23)27-21(3,4)5)19(24)22-16(13-26-20(22)25)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/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-methylpentanoate?
tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate has a molecular weight of 375.47 g/mol, XLogP of 3.58, 6 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-methylpentanoate is sourced from PubChem (CID 10523514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).