(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile

C10H17N3O — CID 10943400

IUPAC(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H17N3O/c1-2-5-12-8-10(14)13-6-3-4-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyKBXXIYHLBDJZSW-VIFPVBQESA-N
MW195.27 g/mol
LogP0.50
Rot. Bonds4

About (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10943400) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID10943400
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H17N3O/c1-2-5-12-8-10(14)13-6-3-4-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyKBXXIYHLBDJZSW-VIFPVBQESA-N
XLogP0.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
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)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile (CID 10943400) is (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile is CCCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KBXXIYHLBDJZSW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17N3O/c1-2-5-12-8-10(14)13-6-3-4-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 195.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10943400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).