benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate

C22H31NO4 — CID 154721107

IUPACbenzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)20-23(21(25)26-15-17-12-8-5-9-13-17)18(19(24)27-20)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18,20H,4,6-7,10-11,14-15H2,1-3H3/t18-,20-/m0/s1/i18D
InChIKeyBSBHRLNDWZAQPG-YXRHQWIDSA-N
MW374.50 g/mol
LogP4.89
Rot. Bonds4

About benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 154721107) has the molecular formula C22H31NO4 and a molecular weight of 374.50 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID154721107
Molecular FormulaC22H31NO4
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)20-23(21(25)26-15-17-12-8-5-9-13-17)18(19(24)27-20)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18,20H,4,6-7,10-11,14-15H2,1-3H3/t18-,20-/m0/s1/i18D
InChIKeyBSBHRLNDWZAQPG-YXRHQWIDSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate (CID 154721107) is benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CC2CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is BSBHRLNDWZAQPG-YXRHQWIDSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(2,3)20-23(21(25)26-15-17-12-8-5-9-13-17)18(19(24)27-20)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18,20H,4,6-7,10-11,14-15H2,1-3H3/t18-,20-/m0/s1/i18D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 4.89, 4 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-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154721107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).