benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate

C28H35NO4 — CID 167329222

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2(c3ccccc3)CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H35NO4/c1-27(2,3)25-29(26(31)32-20-21-13-7-4-8-14-21)23(24(30)33-25)19-28(17-11-6-12-18-28)22-15-9-5-10-16-22/h4-5,7-10,13-16,23,25H,6,11-12,17-20H2,1-3H3/t23-,25-/m0/s1/i23D
InChIKeyNTHDLRLGYFDTDL-XJEPYFONSA-N
MW450.60 g/mol
LogP6.22
Rot. Bonds5

About benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 167329222) has the molecular formula C28H35NO4 and a molecular weight of 450.60 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID167329222
Molecular FormulaC28H35NO4
Molecular Weight450.60 g/mol
Exact Mass450.26
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2(c3ccccc3)CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H35NO4/c1-27(2,3)25-29(26(31)32-20-21-13-7-4-8-14-21)23(24(30)33-25)19-28(17-11-6-12-18-28)22-15-9-5-10-16-22/h4-5,7-10,13-16,23,25H,6,11-12,17-20H2,1-3H3/t23-,25-/m0/s1/i23D
InChIKeyNTHDLRLGYFDTDL-XJEPYFONSA-N
XLogP6.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 167329234
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 167329222) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CC2(c3ccccc3)CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is NTHDLRLGYFDTDL-XJEPYFONSA-N. The full InChI is InChI=1S/C28H35NO4/c1-27(2,3)25-29(26(31)32-20-21-13-7-4-8-14-21)23(24(30)33-25)19-28(17-11-6-12-18-28)22-15-9-5-10-16-22/h4-5,7-10,13-16,23,25H,6,11-12,17-20H2,1-3H3/t23-,25-/m0/s1/i23D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167329222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).