(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C19H19NO3S — CID 146043956

IUPAC(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccsc1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C19H19NO3S/c21-17(14-8-9-24-12-14)20-15-6-7-16(20)19(11-15,18(22)23)10-13-4-2-1-3-5-13/h1-5,8-9,12,15-16H,6-7,10-11H2,(H,22,23)/t15-,16+,19+/m0/s1
InChIKeyCLDOVQFVOVXXOU-FRQCXROJSA-N
MW341.43 g/mol
LogP3.44
Rot. Bonds4

About (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146043956) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146043956
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccsc1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C19H19NO3S/c21-17(14-8-9-24-12-14)20-15-6-7-16(20)19(11-15,18(22)23)10-13-4-2-1-3-5-13/h1-5,8-9,12,15-16H,6-7,10-11H2,(H,22,23)/t15-,16+,19+/m0/s1
InChIKeyCLDOVQFVOVXXOU-FRQCXROJSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039170
(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154564383
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-thiophen-3-ylpropan-1-one
CID 146038475
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 146040887
(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154565508

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146043956) is (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(c1ccsc1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CLDOVQFVOVXXOU-FRQCXROJSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-17(14-8-9-24-12-14)20-15-6-7-16(20)19(11-15,18(22)23)10-13-4-2-1-3-5-13/h1-5,8-9,12,15-16H,6-7,10-11H2,(H,22,23)/t15-,16+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146043956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).