(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H20N2O2 — CID 70654382

IUPAC(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C15H20N2O2/c1-16(11-5-3-2-4-6-11)14-9-12-7-8-13(10-14)17(12)15(18)19/h2-6,12-14H,7-10H2,1H3,(H,18,19)/t12-,13+,14?
InChIKeyOKRVLXQUDURXDR-PBWFPOADSA-N
MW260.34 g/mol
LogP2.80
Rot. Bonds2

About (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70654382) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID70654382
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C15H20N2O2/c1-16(11-5-3-2-4-6-11)14-9-12-7-8-13(10-14)17(12)15(18)19/h2-6,12-14H,7-10H2,1H3,(H,18,19)/t12-,13+,14?
InChIKeyOKRVLXQUDURXDR-PBWFPOADSA-N
XLogP2.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-Propionyl norfentanyl
CID 156588936
N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide;hydrochloride
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Methyl 4-phenylpiperazine-1-carboxylate
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3-[4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
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1-Phenyl-4-pyrrolidin-1-ylpiperidine
CID 57720618
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide;hydrochloride
CID 118718249
N-phenyl-N-[(1S,5R)-8-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide;hydrochloride
CID 118718256
N-[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide;hydrochloride
CID 118718258

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70654382) is (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(c1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is OKRVLXQUDURXDR-PBWFPOADSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-16(11-5-3-2-4-6-11)14-9-12-7-8-13(10-14)17(12)15(18)19/h2-6,12-14H,7-10H2,1H3,(H,18,19)/t12-,13+,14?.
What are the key properties of (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70654382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).