[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate

C27H28N2O4 — CID 145375410

IUPAC[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate
SMILESO=C(OCc1cccc(-c2cccc(CO)c2)c1)[C@@H]1CC/C(=N/OCc2ccccc2)CN1
InChIInChI=1S/C27H28N2O4/c30-17-21-8-4-10-23(14-21)24-11-5-9-22(15-24)18-32-27(31)26-13-12-25(16-28-26)29-33-19-20-6-2-1-3-7-20/h1-11,14-15,26,28,30H,12-13,16-19H2/b29-25-/t26-/m0/s1
InChIKeyXXEZFXTUAWBKSY-HFVAWESISA-N
MW444.53 g/mol
LogP4.21
Rot. Bonds8

About [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate

[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate (PubChem CID 145375410) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate.

Molecular Properties

Compound Name[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate
PubChem CID145375410
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate
SMILESO=C(OCc1cccc(-c2cccc(CO)c2)c1)[C@@H]1CC/C(=N/OCc2ccccc2)CN1
InChIInChI=1S/C27H28N2O4/c30-17-21-8-4-10-23(14-21)24-11-5-9-22(15-24)18-32-27(31)26-13-12-25(16-28-26)29-33-19-20-6-2-1-3-7-20/h1-11,14-15,26,28,30H,12-13,16-19H2/b29-25-/t26-/m0/s1
InChIKeyXXEZFXTUAWBKSY-HFVAWESISA-N
XLogP4.21
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 154721713
(2S)-N-benzyl-5-phenylmethoxyiminopiperidine-2-carboxamide
CID 158476039
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
CID 118200073
(3-phenylphenyl)methyl propanoate
CID 67574989

Frequently Asked Questions

What is the IUPAC name of [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate?
The IUPAC name of [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate (CID 145375410) is [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate.
What is the SMILES notation for [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate?
The canonical SMILES for [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate is O=C(OCc1cccc(-c2cccc(CO)c2)c1)[C@@H]1CC/C(=N/OCc2ccccc2)CN1.
What is the InChIKey of [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate?
The InChIKey is XXEZFXTUAWBKSY-HFVAWESISA-N. The full InChI is InChI=1S/C27H28N2O4/c30-17-21-8-4-10-23(14-21)24-11-5-9-22(15-24)18-32-27(31)26-13-12-25(16-28-26)29-33-19-20-6-2-1-3-7-20/h1-11,14-15,26,28,30H,12-13,16-19H2/b29-25-/t26-/m0/s1.
What are the key properties of [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate?
[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate is sourced from PubChem (CID 145375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).