methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate

C20H29NO4 — CID 134905153

IUPACmethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)C[C@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C20H29NO4/c1-14(11-18(22)24-5)15(2)19(23)21-17(13-25-20(21,3)4)12-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3/t14-,15+,17-/m0/s1
InChIKeyPSAMUDFGPZARQX-UXLLHSPISA-N
MW347.46 g/mol
LogP3.03
Rot. Bonds6

About methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate

methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (PubChem CID 134905153) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
PubChem CID134905153
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namemethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)C[C@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C20H29NO4/c1-14(11-18(22)24-5)15(2)19(23)21-17(13-25-20(21,3)4)12-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3/t14-,15+,17-/m0/s1
InChIKeyPSAMUDFGPZARQX-UXLLHSPISA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The IUPAC name of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (CID 134905153) is methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is COC(=O)C[C@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C.
What is the InChIKey of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The InChIKey is PSAMUDFGPZARQX-UXLLHSPISA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(11-18(22)24-5)15(2)19(23)21-17(13-25-20(21,3)4)12-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3/t14-,15+,17-/m0/s1.
What are the key properties of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate has a molecular weight of 347.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 134905153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).