(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one

C24H31NO5 — CID 138692273

IUPAC(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
SMILESCCCCN1C(=O)[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-2-3-14-25-20(17-29-15-18-10-6-4-7-11-18)23(21(26)22(27)24(25)28)30-16-19-12-8-5-9-13-19/h4-13,20-23,26-27H,2-3,14-17H2,1H3/t20-,21-,22+,23-/m1/s1
InChIKeyVDMIKMHRZTWQDO-BXXSPATCSA-N
MW413.51 g/mol
LogP2.52
Rot. Bonds10

About (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one

(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one (PubChem CID 138692273) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
PubChem CID138692273
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
SMILESCCCCN1C(=O)[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-2-3-14-25-20(17-29-15-18-10-6-4-7-11-18)23(21(26)22(27)24(25)28)30-16-19-12-8-5-9-13-19/h4-13,20-23,26-27H,2-3,14-17H2,1H3/t20-,21-,22+,23-/m1/s1
InChIKeyVDMIKMHRZTWQDO-BXXSPATCSA-N
XLogP2.52
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one?
The IUPAC name of (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one (CID 138692273) is (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one.
What is the SMILES notation for (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one?
The canonical SMILES for (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one is CCCCN1C(=O)[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one?
The InChIKey is VDMIKMHRZTWQDO-BXXSPATCSA-N. The full InChI is InChI=1S/C24H31NO5/c1-2-3-14-25-20(17-29-15-18-10-6-4-7-11-18)23(21(26)22(27)24(25)28)30-16-19-12-8-5-9-13-19/h4-13,20-23,26-27H,2-3,14-17H2,1H3/t20-,21-,22+,23-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one?
(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one has a molecular weight of 413.51 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one is sourced from PubChem (CID 138692273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).