(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane

C18H33N3O2 — CID 143550252

IUPAC(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
SMILESCC.COC1C[C@H]2CCC[C@H]2C1.N#CC1CCCN1C(=O)CN
InChIInChI=1S/C9H16O.C7H11N3O.C2H6/c1-10-9-5-7-3-2-4-8(7)6-9;8-4-6-2-1-3-10(6)7(11)5-9;1-2/h7-9H,2-6H2,1H3;6H,1-3,5,9H2;1-2H3/t7-,8+,9?;;
InChIKeyJKUUFDUHKZLQEY-XBFJVWQFSA-N
MW323.48 g/mol
LogP2.70
Rot. Bonds2

About (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane

(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane (PubChem CID 143550252) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane.

Molecular Properties

Compound Name(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
PubChem CID143550252
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
SMILESCC.COC1C[C@H]2CCC[C@H]2C1.N#CC1CCCN1C(=O)CN
InChIInChI=1S/C9H16O.C7H11N3O.C2H6/c1-10-9-5-7-3-2-4-8(7)6-9;8-4-6-2-1-3-10(6)7(11)5-9;1-2/h7-9H,2-6H2,1H3;6H,1-3,5,9H2;1-2H3/t7-,8+,9?;;
InChIKeyJKUUFDUHKZLQEY-XBFJVWQFSA-N
XLogP2.70
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
2-amino-1-(3-methoxypiperidin-1-yl)ethanone
CID 66564450
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane?
The IUPAC name of (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane (CID 143550252) is (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane.
What is the SMILES notation for (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane?
The canonical SMILES for (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane is CC.COC1C[C@H]2CCC[C@H]2C1.N#CC1CCCN1C(=O)CN.
What is the InChIKey of (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane?
The InChIKey is JKUUFDUHKZLQEY-XBFJVWQFSA-N. The full InChI is InChI=1S/C9H16O.C7H11N3O.C2H6/c1-10-9-5-7-3-2-4-8(7)6-9;8-4-6-2-1-3-10(6)7(11)5-9;1-2/h7-9H,2-6H2,1H3;6H,1-3,5,9H2;1-2H3/t7-,8+,9?;;.
What are the key properties of (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane?
(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane has a molecular weight of 323.48 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane is sourced from PubChem (CID 143550252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).