N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide

C18H23N3O4 — CID 98756181

IUPACN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
SMILESCOc1cc(C#N)ccc1OCC(=O)NC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H23N3O4/c1-23-17-7-13(8-19)4-5-16(17)25-12-18(22)20-9-15-10-21-6-2-3-14(21)11-24-15/h4-5,7,14-15H,2-3,6,9-12H2,1H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyIZTGULYCSNXOAW-GJZGRUSLSA-N
MW345.40 g/mol
LogP0.93
Rot. Bonds6

About N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide

N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide (PubChem CID 98756181) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
PubChem CID98756181
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
SMILESCOc1cc(C#N)ccc1OCC(=O)NC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H23N3O4/c1-23-17-7-13(8-19)4-5-16(17)25-12-18(22)20-9-15-10-21-6-2-3-14(21)11-24-15/h4-5,7,14-15H,2-3,6,9-12H2,1H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyIZTGULYCSNXOAW-GJZGRUSLSA-N
XLogP0.93
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide with MolForge

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 94817812
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-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyanobenzamide
CID 94816651
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyanophenyl)urea
CID 56822229
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 95593465
5-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 102562426
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
2-(5-cyano-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 103760377
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide (CID 98756181) is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide is COc1cc(C#N)ccc1OCC(=O)NC[C@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide?
The InChIKey is IZTGULYCSNXOAW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-23-17-7-13(8-19)4-5-16(17)25-12-18(22)20-9-15-10-21-6-2-3-14(21)11-24-15/h4-5,7,14-15H,2-3,6,9-12H2,1H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide?
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide has a molecular weight of 345.40 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-cyano-2-methoxyphenoxy)acetamide is sourced from PubChem (CID 98756181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).