[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium

C17H30N3O+ — CID 142063758

IUPAC[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium
SMILESCC(C)[C@H]1CCCCC1C[NH2+]CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H29N3O/c1-13(2)16-8-4-3-6-14(16)11-19-12-17(21)20-9-5-7-15(20)10-18/h13-16,19H,3-9,11-12H2,1-2H3/p+1/t14?,15-,16+/m0/s1
InChIKeyYKOHOVNMXWGNSQ-MERJSTESSA-O
MW292.45 g/mol
LogP1.53
Rot. Bonds5

About [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium

[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium (PubChem CID 142063758) has the molecular formula C17H30N3O+ and a molecular weight of 292.45 g/mol. Its IUPAC name is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium.

Molecular Properties

Compound Name[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium
PubChem CID142063758
Molecular FormulaC17H30N3O+
Molecular Weight292.45 g/mol
Exact Mass292.24
IUPAC Name[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium
SMILESCC(C)[C@H]1CCCCC1C[NH2+]CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H29N3O/c1-13(2)16-8-4-3-6-14(16)11-19-12-17(21)20-9-5-7-15(20)10-18/h13-16,19H,3-9,11-12H2,1-2H3/p+1/t14?,15-,16+/m0/s1
InChIKeyYKOHOVNMXWGNSQ-MERJSTESSA-O
XLogP1.53
TPSA60.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium with MolForge

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Related Compounds

1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
oxalic acid;1-[2-[2-(2-oxo-3-propan-2-ylimidazolidin-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 56670496
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
2-cyano-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159844
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium?
The IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium (CID 142063758) is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium.
What is the SMILES notation for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium?
The canonical SMILES for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium is CC(C)[C@H]1CCCCC1C[NH2+]CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium?
The InChIKey is YKOHOVNMXWGNSQ-MERJSTESSA-O. The full InChI is InChI=1S/C17H29N3O/c1-13(2)16-8-4-3-6-14(16)11-19-12-17(21)20-9-5-7-15(20)10-18/h13-16,19H,3-9,11-12H2,1-2H3/p+1/t14?,15-,16+/m0/s1.
What are the key properties of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium?
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium has a molecular weight of 292.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[(2R)-2-propan-2-ylcyclohexyl]methyl]azanium is sourced from PubChem (CID 142063758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).