benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H23NO3 — CID 102455891

IUPACbenzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCc2ccccc2)[C@@H](C(C)C)[C@H]1O
InChIInChI=1S/C17H23NO3/c1-12(2)15-16(19)13(3)9-10-18(15)17(20)21-11-14-7-5-4-6-8-14/h4-9,12,15-16,19H,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyXTZLXGRIPDUDAU-HOTGVXAUSA-N
MW289.37 g/mol
LogP2.97
Rot. Bonds3

About benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102455891) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102455891
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCc2ccccc2)[C@@H](C(C)C)[C@H]1O
InChIInChI=1S/C17H23NO3/c1-12(2)15-16(19)13(3)9-10-18(15)17(20)21-11-14-7-5-4-6-8-14/h4-9,12,15-16,19H,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyXTZLXGRIPDUDAU-HOTGVXAUSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-5-hydroxy-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 11737177
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S,3R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxyazetidine-1-carboxylate
CID 132603778
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
CID 102028709
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 11079116
benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 174494552
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102455891) is benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OCc2ccccc2)[C@@H](C(C)C)[C@H]1O.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTZLXGRIPDUDAU-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)15-16(19)13(3)9-10-18(15)17(20)21-11-14-7-5-4-6-8-14/h4-9,12,15-16,19H,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102455891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).