(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

C22H35N3O2 — CID 143550207

IUPAC(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
SMILESN#C[C@@H]1CCCN1C(=O)CNCC1C[C@@H]2CC(O)(C3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C22H35N3O2/c23-13-20-7-4-8-25(20)21(26)15-24-14-16-9-17-11-22(27,12-18(17)10-16)19-5-2-1-3-6-19/h16-20,24,27H,1-12,14-15H2/t16?,17-,18+,20-,22?/m0/s1
InChIKeyFJCOPDDUVXTTHS-XKIIFPSXSA-N
MW373.54 g/mol
LogP2.84
Rot. Bonds5

About (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

(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 (PubChem CID 143550207) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143550207
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(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
SMILESN#C[C@@H]1CCCN1C(=O)CNCC1C[C@@H]2CC(O)(C3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C22H35N3O2/c23-13-20-7-4-8-25(20)21(26)15-24-14-16-9-17-11-22(27,12-18(17)10-16)19-5-2-1-3-6-19/h16-20,24,27H,1-12,14-15H2/t16?,17-,18+,20-,22?/m0/s1
InChIKeyFJCOPDDUVXTTHS-XKIIFPSXSA-N
XLogP2.84
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 141317208
(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
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
CID 142063767
1-[2-(5-hydroxypentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 142063765
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
5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-cyclopentyl-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 68775041
(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
CID 25070086

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1CCCN1C(=O)CNCC1C[C@@H]2CC(O)(C3CCCCC3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is FJCOPDDUVXTTHS-XKIIFPSXSA-N. The full InChI is InChI=1S/C22H35N3O2/c23-13-20-7-4-8-25(20)21(26)15-24-14-16-9-17-11-22(27,12-18(17)10-16)19-5-2-1-3-6-19/h16-20,24,27H,1-12,14-15H2/t16?,17-,18+,20-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.54 g/mol, XLogP of 2.84, 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-cyclohexyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 143550207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).