(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one

C24H31NO4 — CID 90932633

IUPAC(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one
SMILESCCOc1ccc(C[C@H](OC(C)C)C(=O)N2COC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-28-22-12-10-20(11-13-22)15-23(29-18(2)3)24(26)25-17-27-16-21(25)14-19-8-6-5-7-9-19/h5-13,18,21,23H,4,14-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyBSFQVOZGYUOPDQ-GMAHTHKFSA-N
MW397.52 g/mol
LogP3.85
Rot. Bonds9

About (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one

(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one (PubChem CID 90932633) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one
PubChem CID90932633
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one
SMILESCCOc1ccc(C[C@H](OC(C)C)C(=O)N2COC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-28-22-12-10-20(11-13-22)15-23(29-18(2)3)24(26)25-17-27-16-21(25)14-19-8-6-5-7-9-19/h5-13,18,21,23H,4,14-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyBSFQVOZGYUOPDQ-GMAHTHKFSA-N
XLogP3.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-one
CID 141473595
(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-(2,4-difluorophenyl)propan-1-one
CID 150193108
1-[(4R)-4-benzyl-1,3-oxazolidin-3-yl]-2-phenylethanone
CID 135240996
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 151312894
[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
CID 139783809
1-(3-benzylmorpholin-4-yl)-3-methylbutan-1-one
CID 110749916
(3R)-1-[(4R)-4-benzyl-1,3-oxazolidin-3-yl]-4,4,4-trifluoro-3-(4-fluorophenyl)butan-1-one
CID 142754319
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
ethyl 2-[(4S)-2-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-3-yl]pentanoate
CID 139677052

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one?
The IUPAC name of (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one (CID 90932633) is (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one.
What is the SMILES notation for (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one?
The canonical SMILES for (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one is CCOc1ccc(C[C@H](OC(C)C)C(=O)N2COC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one?
The InChIKey is BSFQVOZGYUOPDQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-28-22-12-10-20(11-13-22)15-23(29-18(2)3)24(26)25-17-27-16-21(25)14-19-8-6-5-7-9-19/h5-13,18,21,23H,4,14-17H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one?
(2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-(4-ethoxyphenyl)-2-propan-2-yloxypropan-1-one is sourced from PubChem (CID 90932633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).