(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C19H21N3O3 — CID 146042083

IUPAC(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C19H21N3O3/c1-2-19(18(24)25)11-14-6-7-15(19)22(14)17(23)13-5-3-4-12(10-13)16-20-8-9-21-16/h3-5,8-10,14-15H,2,6-7,11H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1
InChIKeyMHFZDVXQUQTBQB-QMTMVMCOSA-N
MW339.39 g/mol
LogP2.93
Rot. Bonds4

About (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146042083) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146042083
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C19H21N3O3/c1-2-19(18(24)25)11-14-6-7-15(19)22(14)17(23)13-5-3-4-12(10-13)16-20-8-9-21-16/h3-5,8-10,14-15H,2,6-7,11H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1
InChIKeyMHFZDVXQUQTBQB-QMTMVMCOSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146042083) is (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MHFZDVXQUQTBQB-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-19(18(24)25)11-14-6-7-15(19)22(14)17(23)13-5-3-4-12(10-13)16-20-8-9-21-16/h3-5,8-10,14-15H,2,6-7,11H2,1H3,(H,20,21)(H,24,25)/t14-,15+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.93, 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-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146042083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).