[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride

C13H23ClN2O2 — CID 171316896

IUPAC[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCCC1
InChIInChI=1S/C13H22N2O2.ClH/c16-13(15-6-1-2-7-15)10-3-4-12-11(9-10)14-5-8-17-12;/h10-12,14H,1-9H2;1H/t10-,11+,12+;/m0./s1
InChIKeyINZVJGRECBAAHF-YBWCDFGXSA-N
MW274.79 g/mol
LogP1.19
Rot. Bonds1

About [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride

[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 171316896) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID171316896
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCCC1
InChIInChI=1S/C13H22N2O2.ClH/c16-13(15-6-1-2-7-15)10-3-4-12-11(9-10)14-5-8-17-12;/h10-12,14H,1-9H2;1H/t10-,11+,12+;/m0./s1
InChIKeyINZVJGRECBAAHF-YBWCDFGXSA-N
XLogP1.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride with MolForge

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Related Compounds

[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 155493695
1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
CID 163333575
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820275
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
CID 120919129
(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334928
2-oxa-5-azabicyclo[4.1.0]heptane;hydrochloride
CID 54595647
[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 155846454
(4aR,6S,8aR)-N-(5-fluoro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317452
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120932585
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
(6R)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 174100018

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 171316896) is [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride is Cl.O=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCCC1.
What is the InChIKey of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is INZVJGRECBAAHF-YBWCDFGXSA-N. The full InChI is InChI=1S/C13H22N2O2.ClH/c16-13(15-6-1-2-7-15)10-3-4-12-11(9-10)14-5-8-17-12;/h10-12,14H,1-9H2;1H/t10-,11+,12+;/m0./s1.
What are the key properties of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 274.79 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 171316896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).