1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one

C19H27FN2O2 — CID 155999886

IUPAC1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C19H27FN2O2/c1-19(2)12-14-13-21(18(23)8-10-24-3)9-7-17(14)22(19)16-6-4-5-15(20)11-16/h4-6,11,14,17H,7-10,12-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyRFRXBQYWDZNFCY-PBHICJAKSA-N
MW334.44 g/mol
LogP3.07
Rot. Bonds4

About 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one

1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one (PubChem CID 155999886) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
PubChem CID155999886
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C19H27FN2O2/c1-19(2)12-14-13-21(18(23)8-10-24-3)9-7-17(14)22(19)16-6-4-5-15(20)11-16/h4-6,11,14,17H,7-10,12-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyRFRXBQYWDZNFCY-PBHICJAKSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one (CID 155999886) is 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1.
What is the InChIKey of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one?
The InChIKey is RFRXBQYWDZNFCY-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-19(2)12-14-13-21(18(23)8-10-24-3)9-7-17(14)22(19)16-6-4-5-15(20)11-16/h4-6,11,14,17H,7-10,12-13H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one?
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 155999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).