(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride

C17H27ClN4O2 — CID 11696096

IUPAC(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
SMILESCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-2-9-23-13-17(7-3-4-8-17)20-12-16(22)21-14(10-18)5-6-15(21)11-19;/h14-15,20H,2-9,12-13H2,1H3;1H/t14-,15+;
InChIKeyBCMSMCKNEPNYIQ-KBGJBQQCSA-N
MW354.88 g/mol
LogP2.14
Rot. Bonds7

About (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride

(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride (PubChem CID 11696096) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
PubChem CID11696096
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
SMILESCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-2-9-23-13-17(7-3-4-8-17)20-12-16(22)21-14(10-18)5-6-15(21)11-19;/h14-15,20H,2-9,12-13H2,1H3;1H/t14-,15+;
InChIKeyBCMSMCKNEPNYIQ-KBGJBQQCSA-N
XLogP2.14
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The IUPAC name of (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride (CID 11696096) is (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride.
What is the SMILES notation for (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The canonical SMILES for (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride is CCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1.Cl.
What is the InChIKey of (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The InChIKey is BCMSMCKNEPNYIQ-KBGJBQQCSA-N. The full InChI is InChI=1S/C17H26N4O2.ClH/c1-2-9-23-13-17(7-3-4-8-17)20-12-16(22)21-14(10-18)5-6-15(21)11-19;/h14-15,20H,2-9,12-13H2,1H3;1H/t14-,15+;.
What are the key properties of (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride is sourced from PubChem (CID 11696096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).