(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C17H24N2O4 — CID 146041239

IUPAC(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCc1c(C)noc1C
InChIInChI=1S/C17H24N2O4/c1-4-17(16(21)22)9-12-5-7-14(17)19(12)15(20)8-6-13-10(2)18-23-11(13)3/h12,14H,4-9H2,1-3H3,(H,21,22)/t12-,14+,17+/m0/s1
InChIKeyIKMIOSWVOYWQOF-DXCKQFNASA-N
MW320.39 g/mol
LogP2.47
Rot. Bonds5

About (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146041239) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146041239
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCc1c(C)noc1C
InChIInChI=1S/C17H24N2O4/c1-4-17(16(21)22)9-12-5-7-14(17)19(12)15(20)8-6-13-10(2)18-23-11(13)3/h12,14H,4-9H2,1-3H3,(H,21,22)/t12-,14+,17+/m0/s1
InChIKeyIKMIOSWVOYWQOF-DXCKQFNASA-N
XLogP2.47
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146041239) is (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCc1c(C)noc1C.
What is the InChIKey of (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IKMIOSWVOYWQOF-DXCKQFNASA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-17(16(21)22)9-12-5-7-14(17)19(12)15(20)8-6-13-10(2)18-23-11(13)3/h12,14H,4-9H2,1-3H3,(H,21,22)/t12-,14+,17+/m0/s1.
What are the key properties of (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146041239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).