(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide

C11H17FN2O — CID 98820240

IUPAC(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1N[C@H]2C[C@H]1C[C@@H]2F
InChIInChI=1S/C11H17FN2O/c12-8-3-7-4-9(8)14-10(7)11(15)13-5-6-1-2-6/h6-10,14H,1-5H2,(H,13,15)/t7-,8+,9+,10+/m1/s1
InChIKeyXBQYBSXPYLEYOF-KATARQTJSA-N
MW212.27 g/mol
LogP0.60
Rot. Bonds3

About (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 98820240) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID98820240
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1N[C@H]2C[C@H]1C[C@@H]2F
InChIInChI=1S/C11H17FN2O/c12-8-3-7-4-9(8)14-10(7)11(15)13-5-6-1-2-6/h6-10,14H,1-5H2,(H,13,15)/t7-,8+,9+,10+/m1/s1
InChIKeyXBQYBSXPYLEYOF-KATARQTJSA-N
XLogP0.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 98820240) is (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCC1CC1)[C@H]1N[C@H]2C[C@H]1C[C@@H]2F.
What is the InChIKey of (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XBQYBSXPYLEYOF-KATARQTJSA-N. The full InChI is InChI=1S/C11H17FN2O/c12-8-3-7-4-9(8)14-10(7)11(15)13-5-6-1-2-6/h6-10,14H,1-5H2,(H,13,15)/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 212.27 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S)-N-(cyclopropylmethyl)-6-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 98820240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).