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

C21H24N2O4 — CID 11079116

IUPACbenzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESC[C@H](c1ccccc1)N1CN(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)C1=O
InChIInChI=1S/C21H24N2O4/c1-15(18-11-7-4-8-12-18)22-14-23(16(2)19(24)20(22)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19,24H,13-14H2,1-2H3/t15-,16-,19+/m1/s1
InChIKeySPSQCUXOAOZQGK-MDZRGWNJSA-N
MW368.43 g/mol
LogP2.94
Rot. Bonds4

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

benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate (PubChem CID 11079116) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
PubChem CID11079116
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebenzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESC[C@H](c1ccccc1)N1CN(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)C1=O
InChIInChI=1S/C21H24N2O4/c1-15(18-11-7-4-8-12-18)22-14-23(16(2)19(24)20(22)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19,24H,13-14H2,1-2H3/t15-,16-,19+/m1/s1
InChIKeySPSQCUXOAOZQGK-MDZRGWNJSA-N
XLogP2.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
CID 10047058
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10024437
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 162361679
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102455891
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate (CID 11079116) is benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate is C[C@H](c1ccccc1)N1CN(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)C1=O.
What is the InChIKey of benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The InChIKey is SPSQCUXOAOZQGK-MDZRGWNJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(18-11-7-4-8-12-18)22-14-23(16(2)19(24)20(22)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19,24H,13-14H2,1-2H3/t15-,16-,19+/m1/s1.
What are the key properties of benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 11079116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).