(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone

C17H28N2O — CID 124856845

IUPAC(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone
SMILESO=C([C@H](C1CC1)N1CCCC1)N1C[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H28N2O/c20-17(16(13-7-8-13)18-9-3-4-10-18)19-11-14-5-1-2-6-15(14)12-19/h13-16H,1-12H2/t14-,15-,16-/m0/s1
InChIKeyUAESFQWKKPKMDN-JYJNAYRXSA-N
MW276.42 g/mol
LogP2.51
Rot. Bonds3

About (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone

(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone (PubChem CID 124856845) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone
PubChem CID124856845
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone
SMILESO=C([C@H](C1CC1)N1CCCC1)N1C[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H28N2O/c20-17(16(13-7-8-13)18-9-3-4-10-18)19-11-14-5-1-2-6-15(14)12-19/h13-16H,1-12H2/t14-,15-,16-/m0/s1
InChIKeyUAESFQWKKPKMDN-JYJNAYRXSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-2-pyrrolidin-1-ylacetic acid
CID 43803517
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-cyclopentyl-1-piperidin-1-ylethanone
CID 24719805
2-cyclopropyl-1-[4-(2-phenylacetyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 154795037
1-[4-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 24719217
(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
CID 119788119
1-[4-[(1R)-1-cyclopentyl-2-oxo-2-thiomorpholin-4-ylethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 93208810
2-(aziridin-1-yl)-2-cyclohex-3-en-1-yl-1-pyrrolidin-1-ylethanone
CID 143567146
2-cyclopropyl-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 75506279
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone (CID 124856845) is (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone is O=C([C@H](C1CC1)N1CCCC1)N1C[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone?
The InChIKey is UAESFQWKKPKMDN-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H28N2O/c20-17(16(13-7-8-13)18-9-3-4-10-18)19-11-14-5-1-2-6-15(14)12-19/h13-16H,1-12H2/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone?
(2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone has a molecular weight of 276.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-cyclopropyl-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124856845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).