benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate

C29H33NO4 — CID 134878280

IUPACbenzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CCOCc1ccccc1)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-22(18-19-32-20-24-12-6-3-7-13-24)28-30(29(31)33-21-25-14-8-4-9-15-25)23(2)27(34-28)26-16-10-5-11-17-26/h3-17,22-23,27-28H,18-21H2,1-2H3/t22-,23-,27-,28?/m0/s1
InChIKeySOKXKABQVOUIKT-IOFCWMCSSA-N
MW459.59 g/mol
LogP6.35
Rot. Bonds9

About benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 134878280) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID134878280
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Namebenzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CCOCc1ccccc1)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-22(18-19-32-20-24-12-6-3-7-13-24)28-30(29(31)33-21-25-14-8-4-9-15-25)23(2)27(34-28)26-16-10-5-11-17-26/h3-17,22-23,27-28H,18-21H2,1-2H3/t22-,23-,27-,28?/m0/s1
InChIKeySOKXKABQVOUIKT-IOFCWMCSSA-N
XLogP6.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Mlv 6976
CID 65882
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
(4R,5S)-3-[3-(Azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one--hydrogen chloride (1/1)
CID 13713368
Ephedroxane
CID 161171
Mlv 3076
CID 128596
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-cis)-
CID 3064674
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-trans)-
CID 3064675
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-trans)-
CID 3064676
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-cis)-
CID 13713344
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4S-trans)-
CID 13713346

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 134878280) is benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate is C[C@@H](CCOCc1ccccc1)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SOKXKABQVOUIKT-IOFCWMCSSA-N. The full InChI is InChI=1S/C29H33NO4/c1-22(18-19-32-20-24-12-6-3-7-13-24)28-30(29(31)33-21-25-14-8-4-9-15-25)23(2)27(34-28)26-16-10-5-11-17-26/h3-17,22-23,27-28H,18-21H2,1-2H3/t22-,23-,27-,28?/m0/s1.
What are the key properties of benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134878280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).