1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H20FN3O — CID 103196409

IUPAC1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](N)c1ccc(N2CCCC3C(=O)NCC32)c(F)c1
InChIInChI=1S/C15H20FN3O/c1-9(17)10-4-5-13(12(16)7-10)19-6-2-3-11-14(19)8-18-15(11)20/h4-5,7,9,11,14H,2-3,6,8,17H2,1H3,(H,18,20)/t9-,11?,14?/m1/s1
InChIKeyNKPPTYWYQWSAKD-FDMSEYEVSA-N
MW277.34 g/mol
LogP1.56
Rot. Bonds2

About 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196409) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196409
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](N)c1ccc(N2CCCC3C(=O)NCC32)c(F)c1
InChIInChI=1S/C15H20FN3O/c1-9(17)10-4-5-13(12(16)7-10)19-6-2-3-11-14(19)8-18-15(11)20/h4-5,7,9,11,14H,2-3,6,8,17H2,1H3,(H,18,20)/t9-,11?,14?/m1/s1
InChIKeyNKPPTYWYQWSAKD-FDMSEYEVSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196452
1-[4-(1-aminoethyl)-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196427
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196421
(1S)-1-[4-(2,3-dimethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 78935591
1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194861
[1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]pyrrolidin-2-yl]methanol
CID 78934575
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196849
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
1-[2-amino-1-(3-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196409) is 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is C[C@@H](N)c1ccc(N2CCCC3C(=O)NCC32)c(F)c1.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NKPPTYWYQWSAKD-FDMSEYEVSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-9(17)10-4-5-13(12(16)7-10)19-6-2-3-11-14(19)8-18-15(11)20/h4-5,7,9,11,14H,2-3,6,8,17H2,1H3,(H,18,20)/t9-,11?,14?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 277.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).