(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one

C8H17N3O — CID 10012350

IUPAC(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one
SMILESNC[C@H](N)C(=O)N1CCCCC1
InChIInChI=1S/C8H17N3O/c9-6-7(10)8(12)11-4-2-1-3-5-11/h7H,1-6,9-10H2/t7-/m0/s1
InChIKeyJVCNLFFNIXVBAD-ZETCQYMHSA-N
MW171.24 g/mol
LogP-0.72
Rot. Bonds2

About (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one

(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one (PubChem CID 10012350) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one
PubChem CID10012350
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one
SMILESNC[C@H](N)C(=O)N1CCCCC1
InChIInChI=1S/C8H17N3O/c9-6-7(10)8(12)11-4-2-1-3-5-11/h7H,1-6,9-10H2/t7-/m0/s1
InChIKeyJVCNLFFNIXVBAD-ZETCQYMHSA-N
XLogP-0.72
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one (CID 10012350) is (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one is NC[C@H](N)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one?
The InChIKey is JVCNLFFNIXVBAD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O/c9-6-7(10)8(12)11-4-2-1-3-5-11/h7H,1-6,9-10H2/t7-/m0/s1.
What are the key properties of (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one?
(2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one has a molecular weight of 171.24 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 10012350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).