(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile

C18H29N3O2 — CID 143550239

IUPAC(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCC1(O)C[C@H]2CC(CNCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIInChI=1S/C18H29N3O2/c1-2-18(23)8-14-6-13(7-15(14)9-18)11-20-12-17(22)21-5-3-4-16(21)10-19/h13-16,20,23H,2-9,11-12H2,1H3/t13?,14-,15+,16-,18?/m0/s1
InChIKeyPEMITDHJTTYZIL-SYGRHNPNSA-N
MW319.45 g/mol
LogP1.67
Rot. Bonds5

About (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 143550239) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID143550239
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCC1(O)C[C@H]2CC(CNCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIInChI=1S/C18H29N3O2/c1-2-18(23)8-14-6-13(7-15(14)9-18)11-20-12-17(22)21-5-3-4-16(21)10-19/h13-16,20,23H,2-9,11-12H2,1H3/t13?,14-,15+,16-,18?/m0/s1
InChIKeyPEMITDHJTTYZIL-SYGRHNPNSA-N
XLogP1.67
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-1-[2-[[(3aR,6aS)-5-cyclohexyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 143550207
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
CID 142063767
(2S)-1-[2-[[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90137008
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
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
1-[2-(5-hydroxypentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 142063765
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 141317208

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile (CID 143550239) is (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile is CCC1(O)C[C@H]2CC(CNCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.
What is the InChIKey of (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is PEMITDHJTTYZIL-SYGRHNPNSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-2-18(23)8-14-6-13(7-15(14)9-18)11-20-12-17(22)21-5-3-4-16(21)10-19/h13-16,20,23H,2-9,11-12H2,1H3/t13?,14-,15+,16-,18?/m0/s1.
What are the key properties of (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 319.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 143550239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).