1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone

C17H22ClNO4 — CID 137343548

IUPAC1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C17H22ClNO4/c1-12-6-14(18)2-3-15(12)23-9-16(21)19-7-13-8-22-5-4-17(13,10-19)11-20/h2-3,6,13,20H,4-5,7-11H2,1H3/t13-,17-/m1/s1
InChIKeyFOKXUHOYBPABQE-CXAGYDPISA-N
MW339.82 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone

1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 137343548) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
PubChem CID137343548
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C17H22ClNO4/c1-12-6-14(18)2-3-15(12)23-9-16(21)19-7-13-8-22-5-4-17(13,10-19)11-20/h2-3,6,13,20H,4-5,7-11H2,1H3/t13-,17-/m1/s1
InChIKeyFOKXUHOYBPABQE-CXAGYDPISA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone with MolForge

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Related Compounds

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 154812000
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
(3aS,7aS)-2-[2-(4-methoxy-3-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627438
(3aS,7aS)-2-[2-(3-chloro-2-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627842
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,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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
2-(4-chloro-2-methylphenoxy)-1-(3,4-dihydroxy-4-methylpiperidin-1-yl)ethanone
CID 156607082
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone (CID 137343548) is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The InChIKey is FOKXUHOYBPABQE-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-12-6-14(18)2-3-15(12)23-9-16(21)19-7-13-8-22-5-4-17(13,10-19)11-20/h2-3,6,13,20H,4-5,7-11H2,1H3/t13-,17-/m1/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 339.82 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 137343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).