(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one

C10H21N3O — CID 11356095

IUPAC(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C10H21N3O/c11-6-2-1-5-9(12)10(14)13-7-3-4-8-13/h9H,1-8,11-12H2/t9-/m0/s1
InChIKeyNERFQQPUBDASEO-VIFPVBQESA-N
MW199.30 g/mol
LogP0.07
Rot. Bonds5

About (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one

(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 11356095) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one
PubChem CID11356095
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C10H21N3O/c11-6-2-1-5-9(12)10(14)13-7-3-4-8-13/h9H,1-8,11-12H2/t9-/m0/s1
InChIKeyNERFQQPUBDASEO-VIFPVBQESA-N
XLogP0.07
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one (CID 11356095) is (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one is NCCCC[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is NERFQQPUBDASEO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O/c11-6-2-1-5-9(12)10(14)13-7-3-4-8-13/h9H,1-8,11-12H2/t9-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one?
(2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 199.30 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 11356095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).