(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one

C20H31NO4 — CID 171791512

IUPAC(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one
SMILESCC(CCOCc1ccccc1)[C@@H](C)C(=O)N1C(O)OC[C@H]1C(C)C
InChIInChI=1S/C20H31NO4/c1-14(2)18-13-25-20(23)21(18)19(22)16(4)15(3)10-11-24-12-17-8-6-5-7-9-17/h5-9,14-16,18,20,23H,10-13H2,1-4H3/t15?,16-,18+,20?/m1/s1
InChIKeyQWAAJIDWGKGFRA-WXNRQPJFSA-N
MW349.47 g/mol
LogP3.02
Rot. Bonds8

About (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one

(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one (PubChem CID 171791512) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one
PubChem CID171791512
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one
SMILESCC(CCOCc1ccccc1)[C@@H](C)C(=O)N1C(O)OC[C@H]1C(C)C
InChIInChI=1S/C20H31NO4/c1-14(2)18-13-25-20(23)21(18)19(22)16(4)15(3)10-11-24-12-17-8-6-5-7-9-17/h5-9,14-16,18,20,23H,10-13H2,1-4H3/t15?,16-,18+,20?/m1/s1
InChIKeyQWAAJIDWGKGFRA-WXNRQPJFSA-N
XLogP3.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylpropan-1-one
CID 11436982
benzyl (4S)-2-methyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 138980716
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11384699
3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one?
The IUPAC name of (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one (CID 171791512) is (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one.
What is the SMILES notation for (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one?
The canonical SMILES for (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one is CC(CCOCc1ccccc1)[C@@H](C)C(=O)N1C(O)OC[C@H]1C(C)C.
What is the InChIKey of (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one?
The InChIKey is QWAAJIDWGKGFRA-WXNRQPJFSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)18-13-25-20(23)21(18)19(22)16(4)15(3)10-11-24-12-17-8-6-5-7-9-17/h5-9,14-16,18,20,23H,10-13H2,1-4H3/t15?,16-,18+,20?/m1/s1.
What are the key properties of (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one?
(2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one has a molecular weight of 349.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-2-hydroxy-4-propan-2-yl-1,3-oxazolidin-3-yl]-2,3-dimethyl-5-phenylmethoxypentan-1-one is sourced from PubChem (CID 171791512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).