1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one

C17H22ClNO3 — CID 154811986

IUPAC1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C17H22ClNO3/c18-15-4-2-1-3-13(15)5-6-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h1-4,14,20H,5-12H2/t14-,17+/m0/s1
InChIKeyNGJAVVLNULUHJB-WMLDXEAASA-N
MW323.82 g/mol
LogP2.13
Rot. Bonds4

About 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one (PubChem CID 154811986) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one
PubChem CID154811986
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C17H22ClNO3/c18-15-4-2-1-3-13(15)5-6-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h1-4,14,20H,5-12H2/t14-,17+/m0/s1
InChIKeyNGJAVVLNULUHJB-WMLDXEAASA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-phenylmethoxyphenyl)ethanone
CID 154812092
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
[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811741
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
CID 154811689
1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one
CID 154811502
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812049
3-(2-chlorophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47067210
1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
CID 171326134
3-(2-chlorophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488394
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one (CID 154811986) is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one is O=C(CCc1ccccc1Cl)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The InChIKey is NGJAVVLNULUHJB-WMLDXEAASA-N. The full InChI is InChI=1S/C17H22ClNO3/c18-15-4-2-1-3-13(15)5-6-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h1-4,14,20H,5-12H2/t14-,17+/m0/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one?
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one has a molecular weight of 323.82 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one is sourced from PubChem (CID 154811986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).