(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol

C14H19FN2O — CID 167108076

IUPAC(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol
SMILESOC1NC[C@@]2(F)CN(Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C14H19FN2O/c15-14-9-16-13(18)12(14)6-7-17(10-14)8-11-4-2-1-3-5-11/h1-5,12-13,16,18H,6-10H2/t12-,13?,14+/m0/s1
InChIKeyQXIBQHNUVFALNX-SMEJFCCLSA-N
MW250.32 g/mol
LogP1.14
Rot. Bonds2

About (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol

(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol (PubChem CID 167108076) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol.

Molecular Properties

Compound Name(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol
PubChem CID167108076
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol
SMILESOC1NC[C@@]2(F)CN(Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C14H19FN2O/c15-14-9-16-13(18)12(14)6-7-17(10-14)8-11-4-2-1-3-5-11/h1-5,12-13,16,18H,6-10H2/t12-,13?,14+/m0/s1
InChIKeyQXIBQHNUVFALNX-SMEJFCCLSA-N
XLogP1.14
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol with MolForge

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Related Compounds

(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
CID 124674456
7-benzyl-7-azaspiro[4.5]decan-10-ol
CID 82384805
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877
(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 163394366
7-benzyl-7-azaspiro[4.5]decan-10-amine
CID 82385401
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
2-benzyl-2,10-diazaspiro[4.6]undecan-6-ol
CID 83488694
(4R,5S)-7-benzyl-7-azaspiro[4.5]decane-4-carboxylic acid
CID 15517982
3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol?
The IUPAC name of (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol (CID 167108076) is (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol.
What is the SMILES notation for (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol?
The canonical SMILES for (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol is OC1NC[C@@]2(F)CN(Cc3ccccc3)CC[C@@H]12.
What is the InChIKey of (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol?
The InChIKey is QXIBQHNUVFALNX-SMEJFCCLSA-N. The full InChI is InChI=1S/C14H19FN2O/c15-14-9-16-13(18)12(14)6-7-17(10-14)8-11-4-2-1-3-5-11/h1-5,12-13,16,18H,6-10H2/t12-,13?,14+/m0/s1.
What are the key properties of (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol?
(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol has a molecular weight of 250.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol is sourced from PubChem (CID 167108076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).