(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C19H21N3O3 — CID 146037960

IUPAC(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1[nH]cnc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C19H21N3O3/c1-12-16(21-11-20-12)17(23)22-14-7-8-15(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1
InChIKeyPUUQOZLRGIRBHB-QMTMVMCOSA-N
MW339.39 g/mol
LogP2.41
Rot. Bonds4

About (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146037960) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146037960
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1[nH]cnc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C19H21N3O3/c1-12-16(21-11-20-12)17(23)22-14-7-8-15(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1
InChIKeyPUUQOZLRGIRBHB-QMTMVMCOSA-N
XLogP2.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(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)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
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-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154564383
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154565508
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146037960) is (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1[nH]cnc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PUUQOZLRGIRBHB-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-16(21-11-20-12)17(23)22-14-7-8-15(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146037960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).