1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone

C20H27NO3 — CID 110155652

IUPAC1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone
SMILESC[C@]1(COc2ccccc2)C[C@@H]2CN(C(=O)CC3CC3)CC[C@@H]2O1
InChIInChI=1S/C20H27NO3/c1-20(14-23-17-5-3-2-4-6-17)12-16-13-21(10-9-18(16)24-20)19(22)11-15-7-8-15/h2-6,15-16,18H,7-14H2,1H3/t16-,18+,20-/m1/s1
InChIKeyIAHORJHZJZZHRI-IMFGXOCKSA-N
MW329.44 g/mol
LogP3.26
Rot. Bonds5

About 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone

1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone (PubChem CID 110155652) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone
PubChem CID110155652
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone
SMILESC[C@]1(COc2ccccc2)C[C@@H]2CN(C(=O)CC3CC3)CC[C@@H]2O1
InChIInChI=1S/C20H27NO3/c1-20(14-23-17-5-3-2-4-6-17)12-16-13-21(10-9-18(16)24-20)19(22)11-15-7-8-15/h2-6,15-16,18H,7-14H2,1H3/t16-,18+,20-/m1/s1
InChIKeyIAHORJHZJZZHRI-IMFGXOCKSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone with MolForge

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Related Compounds

[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone
CID 110155932
[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110156044
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 124831614
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-hydroxy-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 100667514
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
CID 171142536
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
CID 97486949
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone (CID 110155652) is 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone is C[C@]1(COc2ccccc2)C[C@@H]2CN(C(=O)CC3CC3)CC[C@@H]2O1.
What is the InChIKey of 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone?
The InChIKey is IAHORJHZJZZHRI-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(14-23-17-5-3-2-4-6-17)12-16-13-21(10-9-18(16)24-20)19(22)11-15-7-8-15/h2-6,15-16,18H,7-14H2,1H3/t16-,18+,20-/m1/s1.
What are the key properties of 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone?
1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone has a molecular weight of 329.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aS)-2-methyl-2-(phenoxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone is sourced from PubChem (CID 110155652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).