1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one

C17H23NO2 — CID 97392673

IUPAC1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1C[C@@H]2CCN(C(=O)CCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H23NO2/c1-13-11-15-9-10-18(12-16(15)20-13)17(19)8-7-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15+,16-/m1/s1
InChIKeyBTDZNNHMQFGWQK-VNQPRFMTSA-N
MW273.38 g/mol
LogP2.65
Rot. Bonds3

About 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one

1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one (PubChem CID 97392673) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
PubChem CID97392673
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1C[C@@H]2CCN(C(=O)CCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H23NO2/c1-13-11-15-9-10-18(12-16(15)20-13)17(19)8-7-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15+,16-/m1/s1
InChIKeyBTDZNNHMQFGWQK-VNQPRFMTSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

1-[(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 124810934
1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 97369396
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
[(2R,3aR,7aR)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 124830842
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
CID 122691367
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one (CID 97392673) is 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one is C[C@@H]1C[C@@H]2CCN(C(=O)CCc3ccccc3)C[C@H]2O1.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one?
The InChIKey is BTDZNNHMQFGWQK-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-11-15-9-10-18(12-16(15)20-13)17(19)8-7-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one?
1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 97392673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).