1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate

C18H23NO5 — CID 11660001

IUPAC1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate
SMILESC=CC[C@H]1[C@H](O)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-7-14-16(20)11-10-15(17(21)23-2)19(14)18(22)24-12-13-8-5-4-6-9-13/h3-6,8-9,14-16,20H,1,7,10-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyLOMIDIUTTGBHAH-HRCADAONSA-N
MW333.38 g/mol
LogP2.27
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate (PubChem CID 11660001) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate
PubChem CID11660001
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate
SMILESC=CC[C@H]1[C@H](O)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-7-14-16(20)11-10-15(17(21)23-2)19(14)18(22)24-12-13-8-5-4-6-9-13/h3-6,8-9,14-16,20H,1,7,10-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyLOMIDIUTTGBHAH-HRCADAONSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
(S)-1-N-Cbz-Pipecolinic acid
CID 688345
(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid
CID 688346
Benzyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338390
rac-benzyl (2R,3R)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 10514758
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-glutamic acid gamma-benzyl ester
CID 7010606
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
cis-4-Hydroxy-piperidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester
CID 14890235
1-((Phenylmethoxy)carbonyl)-3-piperidinebutanoic acid
CID 44890831
Benzyl 3-hydroxy-2-methylpiperidine-1-carboxylate
CID 59438484
methyl (3R,4S)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44286259
methyl (2S)-2-[(1R,3S)-3-hydroxycyclopentyl]-2-(phenylmethoxycarbonylamino)acetate
CID 44381917

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate (CID 11660001) is 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate is C=CC[C@H]1[C@H](O)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The InChIKey is LOMIDIUTTGBHAH-HRCADAONSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-7-14-16(20)11-10-15(17(21)23-2)19(14)18(22)24-12-13-8-5-4-6-9-13/h3-6,8-9,14-16,20H,1,7,10-12H2,2H3/t14-,15-,16+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-hydroxy-6-prop-2-enylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11660001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).