(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine

C16H33N3O — CID 134313806

IUPAC(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine
SMILESCCCC(C)C1[C@@H](CN2CCNCC2)O[C@@H](C)[C@@]1(C)N
InChIInChI=1S/C16H33N3O/c1-5-6-12(2)15-14(20-13(3)16(15,4)17)11-19-9-7-18-8-10-19/h12-15,18H,5-11,17H2,1-4H3/t12?,13-,14+,15?,16+/m0/s1
InChIKeyAGCGDFSBTZOLDF-JXLIZBIESA-N
MW283.46 g/mol
LogP1.45
Rot. Bonds5

About (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine

(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine (PubChem CID 134313806) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine
PubChem CID134313806
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine
SMILESCCCC(C)C1[C@@H](CN2CCNCC2)O[C@@H](C)[C@@]1(C)N
InChIInChI=1S/C16H33N3O/c1-5-6-12(2)15-14(20-13(3)16(15,4)17)11-19-9-7-18-8-10-19/h12-15,18H,5-11,17H2,1-4H3/t12?,13-,14+,15?,16+/m0/s1
InChIKeyAGCGDFSBTZOLDF-JXLIZBIESA-N
XLogP1.45
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine?
The IUPAC name of (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine (CID 134313806) is (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine.
What is the SMILES notation for (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine?
The canonical SMILES for (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine is CCCC(C)C1[C@@H](CN2CCNCC2)O[C@@H](C)[C@@]1(C)N.
What is the InChIKey of (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine?
The InChIKey is AGCGDFSBTZOLDF-JXLIZBIESA-N. The full InChI is InChI=1S/C16H33N3O/c1-5-6-12(2)15-14(20-13(3)16(15,4)17)11-19-9-7-18-8-10-19/h12-15,18H,5-11,17H2,1-4H3/t12?,13-,14+,15?,16+/m0/s1.
What are the key properties of (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine?
(2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine has a molecular weight of 283.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2,3-dimethyl-4-[(2S)-pentan-2-yl]-5-(piperazin-1-ylmethyl)oxolan-3-amine is sourced from PubChem (CID 134313806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).