3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile

C11H16N2O2 — CID 129496869

IUPAC3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCOC[C@@H]2CCC[C@H]21
InChIInChI=1S/C11H16N2O2/c12-5-4-11(14)13-6-7-15-8-9-2-1-3-10(9)13/h9-10H,1-4,6-8H2/t9-,10+/m0/s1
InChIKeyLAMXZIPGVOZBBK-VHSXEESVSA-N
MW208.26 g/mol
LogP0.93
Rot. Bonds1

About 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile

3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile (PubChem CID 129496869) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
PubChem CID129496869
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCOC[C@@H]2CCC[C@H]21
InChIInChI=1S/C11H16N2O2/c12-5-4-11(14)13-6-7-15-8-9-2-1-3-10(9)13/h9-10H,1-4,6-8H2/t9-,10+/m0/s1
InChIKeyLAMXZIPGVOZBBK-VHSXEESVSA-N
XLogP0.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-3-chloropropan-1-one
CID 121204479
1-[(5aS,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-aminopropan-1-one
CID 129496768
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
CID 129495245
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
CID 121204481
(2S)-1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminopropan-1-one
CID 129498922
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
CID 121204477
4-(2-cyanoacetyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83099196
2-chloro-1-(3-cyclopropylmorpholin-4-yl)ethanone
CID 71757652
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
1-[(3R)-3-cyclobutylmorpholin-4-yl]-2-(2-methylpyrazol-3-yl)ethanone
CID 164635152
2-[2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987967

Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile (CID 129496869) is 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCOC[C@@H]2CCC[C@H]21.
What is the InChIKey of 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile?
The InChIKey is LAMXZIPGVOZBBK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-5-4-11(14)13-6-7-15-8-9-2-1-3-10(9)13/h9-10H,1-4,6-8H2/t9-,10+/m0/s1.
What are the key properties of 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile?
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile has a molecular weight of 208.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129496869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).