benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate

C25H32N2O3 — CID 10024437

IUPACbenzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESCC[C@@H]1N(C(=O)OCc2ccccc2)CN([C@@H](C)c2ccccc2)C(=O)[C@]1(C)CC
InChIInChI=1S/C25H32N2O3/c1-5-22-25(4,6-2)23(28)26(19(3)21-15-11-8-12-16-21)18-27(22)24(29)30-17-20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3/t19-,22-,25+/m0/s1
InChIKeyLLONUVFLHDDUSK-KIVTUJJHSA-N
MW408.54 g/mol
LogP5.38
Rot. Bonds6

About benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate

benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (PubChem CID 10024437) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
PubChem CID10024437
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namebenzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESCC[C@@H]1N(C(=O)OCc2ccccc2)CN([C@@H](C)c2ccccc2)C(=O)[C@]1(C)CC
InChIInChI=1S/C25H32N2O3/c1-5-22-25(4,6-2)23(28)26(19(3)21-15-11-8-12-16-21)18-27(22)24(29)30-17-20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3/t19-,22-,25+/m0/s1
InChIKeyLLONUVFLHDDUSK-KIVTUJJHSA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10550620
benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10344050
benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 11079116
benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
CID 10047058
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861934
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (CID 10024437) is benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is CC[C@@H]1N(C(=O)OCc2ccccc2)CN([C@@H](C)c2ccccc2)C(=O)[C@]1(C)CC.
What is the InChIKey of benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The InChIKey is LLONUVFLHDDUSK-KIVTUJJHSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-5-22-25(4,6-2)23(28)26(19(3)21-15-11-8-12-16-21)18-27(22)24(29)30-17-20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3/t19-,22-,25+/m0/s1.
What are the key properties of benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 10024437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).