(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C15H21N3O2 — CID 90087639

IUPAC(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIInChI=1S/C15H21N3O2/c1-2-12-5-6-13(9-16)18(12)14(20)10-17-15(11-19)7-3-4-8-15/h1,12-13,17,19H,3-8,10-11H2/t12-,13-/m1/s1
InChIKeyJKHALJALYGUOKY-CHWSQXEVSA-N
MW275.35 g/mol
LogP0.40
Rot. Bonds4

About (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 90087639) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID90087639
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIInChI=1S/C15H21N3O2/c1-2-12-5-6-13(9-16)18(12)14(20)10-17-15(11-19)7-3-4-8-15/h1,12-13,17,19H,3-8,10-11H2/t12-,13-/m1/s1
InChIKeyJKHALJALYGUOKY-CHWSQXEVSA-N
XLogP0.40
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile
CID 142851419
(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11696096
1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 87715977
(2S,5R)-1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87137066
5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 10039163
(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87136707
(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87136734
1-[2-(methylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
CID 91602269
(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 24858198
2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 73227489
methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate
CID 46852062

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 90087639) is (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1.
What is the InChIKey of (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JKHALJALYGUOKY-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-12-5-6-13(9-16)18(12)14(20)10-17-15(11-19)7-3-4-8-15/h1,12-13,17,19H,3-8,10-11H2/t12-,13-/m1/s1.
What are the key properties of (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).