[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate

C11H21N3O3 — CID 54236470

IUPAC[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)17-11(16)9-5-3-7-14-9/h8-9,14H,1-7,12-13H2/t8-,9-/m0/s1
InChIKeyQMXQKVVQNXKCMU-IUCAKERBSA-N
MW243.31 g/mol
LogP-0.74
Rot. Bonds6

About [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 54236470) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID54236470
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)17-11(16)9-5-3-7-14-9/h8-9,14H,1-7,12-13H2/t8-,9-/m0/s1
InChIKeyQMXQKVVQNXKCMU-IUCAKERBSA-N
XLogP-0.74
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate (CID 54236470) is [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate is NCCCC[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is QMXQKVVQNXKCMU-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)17-11(16)9-5-3-7-14-9/h8-9,14H,1-7,12-13H2/t8-,9-/m0/s1.
What are the key properties of [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 54236470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).