(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

C17H27N3O2 — CID 90137008

IUPAC(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
SMILESCOC1C[C@@H]2CC(C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-17(8-12-6-15(22-2)7-13(12)9-17)19-11-16(21)20-5-3-4-14(20)10-18/h12-15,19H,3-9,11H2,1-2H3/t12-,13+,14-,15?,17?/m0/s1
InChIKeyMECQHCVIINEZNM-LWVFNPEPSA-N
MW305.42 g/mol
LogP1.68
Rot. Bonds4

About (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

(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 (PubChem CID 90137008) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90137008
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(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
SMILESCOC1C[C@@H]2CC(C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-17(8-12-6-15(22-2)7-13(12)9-17)19-11-16(21)20-5-3-4-14(20)10-18/h12-15,19H,3-9,11H2,1-2H3/t12-,13+,14-,15?,17?/m0/s1
InChIKeyMECQHCVIINEZNM-LWVFNPEPSA-N
XLogP1.68
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 158962199
(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
CID 143550252
5-amino-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid;5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 161235100
[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
CID 118035315
(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-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 139987544
(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-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
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
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1C[C@@H]2CC(C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is MECQHCVIINEZNM-LWVFNPEPSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(8-12-6-15(22-2)7-13(12)9-17)19-11-16(21)20-5-3-4-14(20)10-18/h12-15,19H,3-9,11H2,1-2H3/t12-,13+,14-,15?,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 305.42 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90137008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).