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

C10H18N2O2 — CID 129499918

IUPAC1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
SMILESNCC(=O)N1CCOC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H18N2O2/c11-6-10(13)12-4-5-14-7-8-2-1-3-9(8)12/h8-9H,1-7,11H2/t8-,9-/m0/s1
InChIKeyKUGRCQNFXDTJIQ-IUCAKERBSA-N
MW198.27 g/mol
LogP-0.03
Rot. Bonds1

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

1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone (PubChem CID 129499918) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
PubChem CID129499918
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
SMILESNCC(=O)N1CCOC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H18N2O2/c11-6-10(13)12-4-5-14-7-8-2-1-3-9(8)12/h8-9H,1-7,11H2/t8-,9-/m0/s1
InChIKeyKUGRCQNFXDTJIQ-IUCAKERBSA-N
XLogP-0.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-3-chloropropan-1-one
CID 121204479
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
CID 129495245
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
(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
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
CID 121204481
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
CID 121204477
2-chloro-1-(3-cyclopropylmorpholin-4-yl)ethanone
CID 71757652
2-amino-1-(2-piperidin-4-ylpiperidin-1-yl)ethanone
CID 173143766
2-amino-1-(3-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 119337230
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone?
The IUPAC name of 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone (CID 129499918) is 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone.
What is the SMILES notation for 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone?
The canonical SMILES for 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone is NCC(=O)N1CCOC[C@@H]2CCC[C@@H]21.
What is the InChIKey of 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone?
The InChIKey is KUGRCQNFXDTJIQ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18N2O2/c11-6-10(13)12-4-5-14-7-8-2-1-3-9(8)12/h8-9H,1-7,11H2/t8-,9-/m0/s1.
What are the key properties of 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone?
1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone has a molecular weight of 198.27 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone is sourced from PubChem (CID 129499918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).