(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene

C25H35FN2O2 — CID 170615838

IUPAC(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene
SMILESC1C[C@@H]2CNCC1C2.CCN(CCc1ccccc1C)C(=O)O.Fc1ccccc1
InChIInChI=1S/C12H17NO2.C7H13N.C6H5F/c1-3-13(12(14)15)9-8-11-7-5-4-6-10(11)2;1-2-7-3-6(1)4-8-5-7;7-6-4-2-1-3-5-6/h4-7H,3,8-9H2,1-2H3,(H,14,15);6-8H,1-5H2;1-5H/t;6-,7?;/m.0./s1
InChIKeyMWTUKSGHRWVWHK-RZQGFVILSA-N
MW414.57 g/mol
LogP5.37
Rot. Bonds4

About (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene

(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene (PubChem CID 170615838) has the molecular formula C25H35FN2O2 and a molecular weight of 414.57 g/mol. Its IUPAC name is (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene.

Molecular Properties

Compound Name(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene
PubChem CID170615838
Molecular FormulaC25H35FN2O2
Molecular Weight414.57 g/mol
Exact Mass414.27
IUPAC Name(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene
SMILESC1C[C@@H]2CNCC1C2.CCN(CCc1ccccc1C)C(=O)O.Fc1ccccc1
InChIInChI=1S/C12H17NO2.C7H13N.C6H5F/c1-3-13(12(14)15)9-8-11-7-5-4-6-10(11)2;1-2-7-3-6(1)4-8-5-7;7-6-4-2-1-3-5-6/h4-7H,3,8-9H2,1-2H3,(H,14,15);6-8H,1-5H2;1-5H/t;6-,7?;/m.0./s1
InChIKeyMWTUKSGHRWVWHK-RZQGFVILSA-N
XLogP5.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene?
The IUPAC name of (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene (CID 170615838) is (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene.
What is the SMILES notation for (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene?
The canonical SMILES for (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene is C1C[C@@H]2CNCC1C2.CCN(CCc1ccccc1C)C(=O)O.Fc1ccccc1.
What is the InChIKey of (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene?
The InChIKey is MWTUKSGHRWVWHK-RZQGFVILSA-N. The full InChI is InChI=1S/C12H17NO2.C7H13N.C6H5F/c1-3-13(12(14)15)9-8-11-7-5-4-6-10(11)2;1-2-7-3-6(1)4-8-5-7;7-6-4-2-1-3-5-6/h4-7H,3,8-9H2,1-2H3,(H,14,15);6-8H,1-5H2;1-5H/t;6-,7?;/m.0./s1.
What are the key properties of (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene?
(5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene has a molecular weight of 414.57 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-azabicyclo[3.2.1]octane;ethyl-[2-(2-methylphenyl)ethyl]carbamic acid;fluorobenzene is sourced from PubChem (CID 170615838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).