(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide

C13H19FN2O — CID 163396090

IUPAC(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESN[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC12CC(F)(C1)C2
InChIInChI=1S/C13H19FN2O/c14-12-4-13(5-12,6-12)16-11(17)9-7-1-2-8(3-7)10(9)15/h7-10H,1-6,15H2,(H,16,17)/t7-,8+,9+,10-,12?,13?/m1/s1
InChIKeyBCXOLICILSKFPP-UEDUZUKNSA-N
MW238.31 g/mol
LogP1.12
Rot. Bonds2

About (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163396090) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163396090
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESN[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC12CC(F)(C1)C2
InChIInChI=1S/C13H19FN2O/c14-12-4-13(5-12,6-12)16-11(17)9-7-1-2-8(3-7)10(9)15/h7-10H,1-6,15H2,(H,16,17)/t7-,8+,9+,10-,12?,13?/m1/s1
InChIKeyBCXOLICILSKFPP-UEDUZUKNSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 163396090) is (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide is N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC12CC(F)(C1)C2.
What is the InChIKey of (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BCXOLICILSKFPP-UEDUZUKNSA-N. The full InChI is InChI=1S/C13H19FN2O/c14-12-4-13(5-12,6-12)16-11(17)9-7-1-2-8(3-7)10(9)15/h7-10H,1-6,15H2,(H,16,17)/t7-,8+,9+,10-,12?,13?/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 238.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-amino-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163396090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).