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

C20H23N3O5 — CID 154923354

IUPAC(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
SMILESCn1cncc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.O=CO
InChIInChI=1S/C19H21N3O3.CH2O2/c1-21-12-20-11-15(21)17(23)22-14-7-8-16(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13;2-1-3/h2-6,11-12,14,16H,7-10H2,1H3,(H,24,25);1H,(H,2,3)/t14-,16+,19+;/m0./s1
InChIKeyBAZNKBDDWMVYSN-ABFSMSCSSA-N
MW385.42 g/mol
LogP1.81
Rot. Bonds4

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

(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid (PubChem CID 154923354) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
PubChem CID154923354
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
SMILESCn1cncc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.O=CO
InChIInChI=1S/C19H21N3O3.CH2O2/c1-21-12-20-11-15(21)17(23)22-14-7-8-16(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13;2-1-3/h2-6,11-12,14,16H,7-10H2,1H3,(H,24,25);1H,(H,2,3)/t14-,16+,19+;/m0./s1
InChIKeyBAZNKBDDWMVYSN-ABFSMSCSSA-N
XLogP1.81
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(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-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(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-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039950
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039170
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893
(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-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid (CID 154923354) is (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid is Cn1cncc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.O=CO.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The InChIKey is BAZNKBDDWMVYSN-ABFSMSCSSA-N. The full InChI is InChI=1S/C19H21N3O3.CH2O2/c1-21-12-20-11-15(21)17(23)22-14-7-8-16(22)19(10-14,18(24)25)9-13-5-3-2-4-6-13;2-1-3/h2-6,11-12,14,16H,7-10H2,1H3,(H,24,25);1H,(H,2,3)/t14-,16+,19+;/m0./s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid has a molecular weight of 385.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid is sourced from PubChem (CID 154923354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).