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

C23H33NO4 — CID 154721105

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2(C)CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H33NO4/c1-22(2,3)20-24(21(26)27-16-17-11-7-5-8-12-17)18(19(25)28-20)15-23(4)13-9-6-10-14-23/h5,7-8,11-12,18,20H,6,9-10,13-16H2,1-4H3/t18-,20-/m0/s1/i18D
InChIKeyBLIRVDLARRYRLY-YXRHQWIDSA-N
MW388.53 g/mol
LogP5.28
Rot. Bonds4

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

benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 154721105) has the molecular formula C23H33NO4 and a molecular weight of 388.53 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID154721105
Molecular FormulaC23H33NO4
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2(C)CCCCC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H33NO4/c1-22(2,3)20-24(21(26)27-16-17-11-7-5-8-12-17)18(19(25)28-20)15-23(4)13-9-6-10-14-23/h5,7-8,11-12,18,20H,6,9-10,13-16H2,1-4H3/t18-,20-/m0/s1/i18D
InChIKeyBLIRVDLARRYRLY-YXRHQWIDSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11090880
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
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
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O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
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(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 154721105) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CC2(C)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-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is BLIRVDLARRYRLY-YXRHQWIDSA-N. The full InChI is InChI=1S/C23H33NO4/c1-22(2,3)20-24(21(26)27-16-17-11-7-5-8-12-17)18(19(25)28-20)15-23(4)13-9-6-10-14-23/h5,7-8,11-12,18,20H,6,9-10,13-16H2,1-4H3/t18-,20-/m0/s1/i18D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 5.28, 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-deuterio-4-[(1-methylcyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154721105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).