(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile

C12H22N4O — CID 44560928

IUPAC(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
SMILESN#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10-,11-/m0/s1
InChIKeyRVIRSPCRFRPYII-QWRGUYRKSA-N
MW238.33 g/mol
LogP0.35
Rot. Bonds5

About (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile

(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile (PubChem CID 44560928) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
PubChem CID44560928
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
SMILESN#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10-,11-/m0/s1
InChIKeyRVIRSPCRFRPYII-QWRGUYRKSA-N
XLogP0.35
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile (CID 44560928) is (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile is N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The InChIKey is RVIRSPCRFRPYII-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
(2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile is sourced from PubChem (CID 44560928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).