[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate

C22H37NO8 — CID 139833602

IUPAC[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
SMILES[2H]N1CC(OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C22H37NO8/c1-5-9-17(24)28-14-15-21(30-19(26)11-7-3)22(31-20(27)12-8-4)16(13-23-15)29-18(25)10-6-2/h15-16,21-23H,5-14H2,1-4H3/t15-,16?,21-,22-/m1/s1/i/hD
InChIKeyVBSOCEQLKVTLDP-MYHLGCKESA-N
MW444.54 g/mol
LogP2.44
Rot. Bonds13

About [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate (PubChem CID 139833602) has the molecular formula C22H37NO8 and a molecular weight of 444.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
PubChem CID139833602
Molecular FormulaC22H37NO8
Molecular Weight444.54 g/mol
Exact Mass444.26
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
SMILES[2H]N1CC(OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C22H37NO8/c1-5-9-17(24)28-14-15-21(30-19(26)11-7-3)22(31-20(27)12-8-4)16(13-23-15)29-18(25)10-6-2/h15-16,21-23H,5-14H2,1-4H3/t15-,16?,21-,22-/m1/s1/i/hD
InChIKeyVBSOCEQLKVTLDP-MYHLGCKESA-N
XLogP2.44
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 151310518
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate
CID 11952074
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
CID 11952249
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
CID 11949941
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
pyrrolidin-3-ylmethyl butanoate
CID 143112520
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
(3-fluoropiperidin-4-yl) butanoate
CID 174445737

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate (CID 139833602) is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate is [2H]N1CC(OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate?
The InChIKey is VBSOCEQLKVTLDP-MYHLGCKESA-N. The full InChI is InChI=1S/C22H37NO8/c1-5-9-17(24)28-14-15-21(30-19(26)11-7-3)22(31-20(27)12-8-4)16(13-23-15)29-18(25)10-6-2/h15-16,21-23H,5-14H2,1-4H3/t15-,16?,21-,22-/m1/s1/i/hD.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate?
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate has a molecular weight of 444.54 g/mol, XLogP of 2.44, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate is sourced from PubChem (CID 139833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).