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

C15H20N2O2 — CID 103196849

IUPAC1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](O)c1ccccc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C15H20N2O2/c1-10(18)11-5-2-3-7-13(11)17-8-4-6-12-14(17)9-16-15(12)19/h2-3,5,7,10,12,14,18H,4,6,8-9H2,1H3,(H,16,19)/t10-,12?,14?/m1/s1
InChIKeyOBCZYEAENNUPLR-PWQPVHBWSA-N
MW260.34 g/mol
LogP1.45
Rot. Bonds2

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

1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196849) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196849
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](O)c1ccccc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C15H20N2O2/c1-10(18)11-5-2-3-7-13(11)17-8-4-6-12-14(17)9-16-15(12)19/h2-3,5,7,10,12,14,18H,4,6,8-9H2,1H3,(H,16,19)/t10-,12?,14?/m1/s1
InChIKeyOBCZYEAENNUPLR-PWQPVHBWSA-N
XLogP1.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196795
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196409
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
(1R)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939880
(1S)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 63370962
2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide
CID 103194559
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196849) is 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is C[C@@H](O)c1ccccc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OBCZYEAENNUPLR-PWQPVHBWSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10(18)11-5-2-3-7-13(11)17-8-4-6-12-14(17)9-16-15(12)19/h2-3,5,7,10,12,14,18H,4,6,8-9H2,1H3,(H,16,19)/t10-,12?,14?/m1/s1.
What are the key properties of 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).