N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide

C17H24N2O3 — CID 94822684

IUPACN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C17H24N2O3/c1-2-21-16-8-4-3-7-15(16)17(20)18-10-14-11-19-9-5-6-13(19)12-22-14/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyQBCJFUXOENESQA-ZIAGYGMSSA-N
MW304.39 g/mol
LogP1.68
Rot. Bonds5

About N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide (PubChem CID 94822684) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
PubChem CID94822684
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C17H24N2O3/c1-2-21-16-8-4-3-7-15(16)17(20)18-10-14-11-19-9-5-6-13(19)12-22-14/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyQBCJFUXOENESQA-ZIAGYGMSSA-N
XLogP1.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide with MolForge

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Related Compounds

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethoxy-3-methoxybenzamide
CID 94890643
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
2-ethoxy-N-[[(2R)-oxiran-2-yl]methyl]benzamide
CID 97180721
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 94823026
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881983
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2-phenylethyl)benzamide
CID 52536724
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide?
The IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide (CID 94822684) is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide?
The canonical SMILES for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1.
What is the InChIKey of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide?
The InChIKey is QBCJFUXOENESQA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-21-16-8-4-3-7-15(16)17(20)18-10-14-11-19-9-5-6-13(19)12-22-14/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,18,20)/t13-,14-/m1/s1.
What are the key properties of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide?
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide has a molecular weight of 304.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide is sourced from PubChem (CID 94822684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).