(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile

C13H21N3O2 — CID 142851419

IUPAC(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile
SMILESN#C[C@@H]1CCN1C(=O)CNC1(CO)CCCCC1
InChIInChI=1S/C13H21N3O2/c14-8-11-4-7-16(11)12(18)9-15-13(10-17)5-2-1-3-6-13/h11,15,17H,1-7,9-10H2/t11-/m0/s1
InChIKeyXFLFACXDTGOZLL-NSHDSACASA-N
MW251.33 g/mol
LogP0.40
Rot. Bonds4

About (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile

(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile (PubChem CID 142851419) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile
PubChem CID142851419
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile
SMILESN#C[C@@H]1CCN1C(=O)CNC1(CO)CCCCC1
InChIInChI=1S/C13H21N3O2/c14-8-11-4-7-16(11)12(18)9-15-13(10-17)5-2-1-3-6-13/h11,15,17H,1-7,9-10H2/t11-/m0/s1
InChIKeyXFLFACXDTGOZLL-NSHDSACASA-N
XLogP0.40
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
(2R,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90087639
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11696096
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 141317208
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67440944
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile (CID 142851419) is (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile is N#C[C@@H]1CCN1C(=O)CNC1(CO)CCCCC1.
What is the InChIKey of (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile?
The InChIKey is XFLFACXDTGOZLL-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c14-8-11-4-7-16(11)12(18)9-15-13(10-17)5-2-1-3-6-13/h11,15,17H,1-7,9-10H2/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile?
(2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile has a molecular weight of 251.33 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 (2S)-1-[2-[[1-(hydroxymethyl)cyclohexyl]amino]acetyl]azetidine-2-carbonitrile is sourced from PubChem (CID 142851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).