(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione

C33H39NO5 — CID 170080971

IUPAC(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
SMILESCCC(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C33H39NO5/c1-2-29(35)30(37-23-26-15-7-3-8-16-26)31(38-24-27-17-9-4-10-18-27)32(33(36)34-21-13-6-14-22-34)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,30-32H,2,6,13-14,21-25H2,1H3/t30-,31+,32-/m1/s1
InChIKeyJKUABSBCOIXNAO-YKILCQELSA-N
MW529.68 g/mol
LogP5.73
Rot. Bonds14

About (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione

(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione (PubChem CID 170080971) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
PubChem CID170080971
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
SMILESCCC(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C33H39NO5/c1-2-29(35)30(37-23-26-15-7-3-8-16-26)31(38-24-27-17-9-4-10-18-27)32(33(36)34-21-13-6-14-22-34)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,30-32H,2,6,13-14,21-25H2,1H3/t30-,31+,32-/m1/s1
InChIKeyJKUABSBCOIXNAO-YKILCQELSA-N
XLogP5.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
CID 170080937
benzyl piperidine-1-carboxylate
CID 158057698
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid
CID 156691427
(2R,3S,4R,5R)-3,5-dihydroxy-1-morpholin-4-yl-2,4,6-tris(phenylmethoxy)hexan-1-one
CID 139366264
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate
CID 57003333
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
(2S)-1-phenyl-2-phenylmethoxypentan-3-one
CID 11807696

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione?
The IUPAC name of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione (CID 170080971) is (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione.
What is the SMILES notation for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione?
The canonical SMILES for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione is CCC(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione?
The InChIKey is JKUABSBCOIXNAO-YKILCQELSA-N. The full InChI is InChI=1S/C33H39NO5/c1-2-29(35)30(37-23-26-15-7-3-8-16-26)31(38-24-27-17-9-4-10-18-27)32(33(36)34-21-13-6-14-22-34)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,30-32H,2,6,13-14,21-25H2,1H3/t30-,31+,32-/m1/s1.
What are the key properties of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione?
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione has a molecular weight of 529.68 g/mol, XLogP of 5.73, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione is sourced from PubChem (CID 170080971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).