(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one

C24H31NO3 — CID 102147661

IUPAC(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC1(C)OC(C)(C)N(C(=O)C[C@](C)(O)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-22(2)20(16-18-12-8-6-9-13-18)25(23(3,4)28-22)21(26)17-24(5,27)19-14-10-7-11-15-19/h6-15,20,27H,16-17H2,1-5H3/t20-,24-/m0/s1
InChIKeyALANSCCBEFSVLG-RDPSFJRHSA-N
MW381.52 g/mol
LogP4.27
Rot. Bonds5

About (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one

(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one (PubChem CID 102147661) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one
PubChem CID102147661
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC1(C)OC(C)(C)N(C(=O)C[C@](C)(O)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-22(2)20(16-18-12-8-6-9-13-18)25(23(3,4)28-22)21(26)17-24(5,27)19-14-10-7-11-15-19/h6-15,20,27H,16-17H2,1-5H3/t20-,24-/m0/s1
InChIKeyALANSCCBEFSVLG-RDPSFJRHSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1-Ethyl-2-pyrrolidinyl)methyl)-alpha-hydroxy-alpha-phenylbenzeneacetamide
CID 68862
N-allyl-N-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-2-phenylacetamide
CID 49798129
[1-(2,2-Dimethylpropanoyl)-2-pyrrolidinyl](diphenyl)methanol
CID 6544420
Benzeneacetamide, alpha-hydroxy-N-(1-methylethyl)-alpha-phenyl-
CID 3043303
N,N-Diethyl-2-((2-hydroxy-2,2-diphenylacetyl)methylamino)-N-methylethanaminium
CID 10520
3-Hydroxy-1-(morpholin-4-yl)-2,3-diphenylpropan-1-one
CID 236250
N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761779
(4R,5R)-5-((S)-Hydroxy-phenyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 13825991
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
N-[2-(diethylamino)ethyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide
CID 200226
N-[(1S,2S)-2-Hydroxy-1-methyl-2-phenylethyl]-N-methylbenzeneacetamide
CID 15337649
3H-Pyrrolizin-3-one, hexahydro-1-hydroxy-1-phenyl-, trans-
CID 3046225

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one (CID 102147661) is (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one is CC1(C)OC(C)(C)N(C(=O)C[C@](C)(O)c2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one?
The InChIKey is ALANSCCBEFSVLG-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H31NO3/c1-22(2)20(16-18-12-8-6-9-13-18)25(23(3,4)28-22)21(26)17-24(5,27)19-14-10-7-11-15-19/h6-15,20,27H,16-17H2,1-5H3/t20-,24-/m0/s1.
What are the key properties of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one?
(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one has a molecular weight of 381.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3-phenylbutan-1-one is sourced from PubChem (CID 102147661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).