(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde

C27H29NO4 — CID 175873716

IUPAC(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
SMILESO=CN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C27H29NO4/c29-21-28-16-25(30-18-22-10-4-1-5-11-22)27(32-20-24-14-8-3-9-15-24)26(17-28)31-19-23-12-6-2-7-13-23/h1-15,21,25-27H,16-20H2/t25-,26+,27?
InChIKeyWGVWQQUWBJWBFC-ZVBBVAIHSA-N
MW431.53 g/mol
LogP4.21
Rot. Bonds10

About (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde

(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde (PubChem CID 175873716) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
PubChem CID175873716
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
SMILESO=CN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C27H29NO4/c29-21-28-16-25(30-18-22-10-4-1-5-11-22)27(32-20-24-14-8-3-9-15-24)26(17-28)31-19-23-12-6-2-7-13-23/h1-15,21,25-27H,16-20H2/t25-,26+,27?
InChIKeyWGVWQQUWBJWBFC-ZVBBVAIHSA-N
XLogP4.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 71658430
3,4,5-tris(phenylmethoxy)piperidine
CID 14642637
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11124483
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(1S,2R,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11566573
(1R,2S,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11530497
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde?
The IUPAC name of (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde (CID 175873716) is (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde?
The canonical SMILES for (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde is O=CN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde?
The InChIKey is WGVWQQUWBJWBFC-ZVBBVAIHSA-N. The full InChI is InChI=1S/C27H29NO4/c29-21-28-16-25(30-18-22-10-4-1-5-11-22)27(32-20-24-14-8-3-9-15-24)26(17-28)31-19-23-12-6-2-7-13-23/h1-15,21,25-27H,16-20H2/t25-,26+,27?.
What are the key properties of (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde?
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde has a molecular weight of 431.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde is sourced from PubChem (CID 175873716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).