1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone

C17H22ClNO4 — CID 172897287

IUPAC1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H22ClNO4/c1-11-6-13(18)2-3-15(11)23-10-17(21)19-4-5-22-16-8-12(9-20)7-14(16)19/h2-3,6,12,14,16,20H,4-5,7-10H2,1H3/t12-,14+,16+/m1/s1
InChIKeyJDIHWQJYXCELLI-INWMFGNUSA-N
MW339.82 g/mol
LogP2.03
Rot. Bonds4

About 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone

1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 172897287) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
PubChem CID172897287
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H22ClNO4/c1-11-6-13(18)2-3-15(11)23-10-17(21)19-4-5-22-16-8-12(9-20)7-14(16)19/h2-3,6,12,14,16,20H,4-5,7-10H2,1H3/t12-,14+,16+/m1/s1
InChIKeyJDIHWQJYXCELLI-INWMFGNUSA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone with MolForge

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Related Compounds

3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171914500
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-[(2R)-4-[2-(4-chloro-2-methylphenoxy)acetyl]morpholin-2-yl]acetic acid
CID 125118700
2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 128988607
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 120810484
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(2,4-dichlorophenoxy)-1-(2-methyl-1,3-oxazolidin-3-yl)ethanone
CID 110740156
2-(2,5-dichlorophenoxy)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)ethanone
CID 110308290
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone (CID 172897287) is 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The InChIKey is JDIHWQJYXCELLI-INWMFGNUSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-11-6-13(18)2-3-15(11)23-10-17(21)19-4-5-22-16-8-12(9-20)7-14(16)19/h2-3,6,12,14,16,20H,4-5,7-10H2,1H3/t12-,14+,16+/m1/s1.
What are the key properties of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 339.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 172897287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).