(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one

C19H35N3O — CID 92573696

IUPAC(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
SMILESC[C@@H]([C@@H](C(=O)N1CCCCC1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C19H35N3O/c1-17(20-11-5-2-6-12-20)18(21-13-7-3-8-14-21)19(23)22-15-9-4-10-16-22/h17-18H,2-16H2,1H3/t17-,18-/m0/s1
InChIKeyADKFLHVQVMGMJD-ROUUACIJSA-N
MW321.51 g/mol
LogP2.73
Rot. Bonds4

About (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one

(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one (PubChem CID 92573696) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
PubChem CID92573696
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Name(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
SMILESC[C@@H]([C@@H](C(=O)N1CCCCC1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C19H35N3O/c1-17(20-11-5-2-6-12-20)18(21-13-7-3-8-14-21)19(23)22-15-9-4-10-16-22/h17-18H,2-16H2,1H3/t17-,18-/m0/s1
InChIKeyADKFLHVQVMGMJD-ROUUACIJSA-N
XLogP2.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one?
The IUPAC name of (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one (CID 92573696) is (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one?
The canonical SMILES for (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one is C[C@@H]([C@@H](C(=O)N1CCCCC1)N1CCCCC1)N1CCCCC1.
What is the InChIKey of (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one?
The InChIKey is ADKFLHVQVMGMJD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H35N3O/c1-17(20-11-5-2-6-12-20)18(21-13-7-3-8-14-21)19(23)22-15-9-4-10-16-22/h17-18H,2-16H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one?
(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one has a molecular weight of 321.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one is sourced from PubChem (CID 92573696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).