benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate

C15H19NO5 — CID 58138456

IUPACbenzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C2CO2)C(O)C1
InChIInChI=1S/C15H19NO5/c17-12-8-16(7-6-15(12,19)13-10-20-13)14(18)21-9-11-4-2-1-3-5-11/h1-5,12-13,17,19H,6-10H2
InChIKeyYEIUZOBVWFQZJP-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.52
Rot. Bonds3

About benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate

benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate (PubChem CID 58138456) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate
PubChem CID58138456
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namebenzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C2CO2)C(O)C1
InChIInChI=1S/C15H19NO5/c17-12-8-16(7-6-15(12,19)13-10-20-13)14(18)21-9-11-4-2-1-3-5-11/h1-5,12-13,17,19H,6-10H2
InChIKeyYEIUZOBVWFQZJP-UHFFFAOYSA-N
XLogP0.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
[(3S,4S)-4-amino-3-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl]phosphonic acid
CID 102421415
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 110134132
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 125117327
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
CID 122530664
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate (CID 58138456) is benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)(C2CO2)C(O)C1.
What is the InChIKey of benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate?
The InChIKey is YEIUZOBVWFQZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-12-8-16(7-6-15(12,19)13-10-20-13)14(18)21-9-11-4-2-1-3-5-11/h1-5,12-13,17,19H,6-10H2.
What are the key properties of benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate?
benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58138456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).