(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H22N2O4 — CID 124725493

IUPAC(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1noc(C)c1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N2O4/c1-9-13(10(2)23-19-9)4-3-7-18-16(20)14-11-5-6-12(8-11)15(14)17(21)22/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-,14+,15+/m0/s1
InChIKeyBFHYZBNSYIUCDX-DDHJSBNISA-N
MW318.37 g/mol
LogP1.86
Rot. Bonds6

About (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124725493) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124725493
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1noc(C)c1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N2O4/c1-9-13(10(2)23-19-9)4-3-7-18-16(20)14-11-5-6-12(8-11)15(14)17(21)22/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-,14+,15+/m0/s1
InChIKeyBFHYZBNSYIUCDX-DDHJSBNISA-N
XLogP1.86
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131417
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
3-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104693320
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
1-(cyclopropanecarbonyl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]piperidine-4-carboxamide
CID 72871515
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124725493) is (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1noc(C)c1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BFHYZBNSYIUCDX-DDHJSBNISA-N. The full InChI is InChI=1S/C17H22N2O4/c1-9-13(10(2)23-19-9)4-3-7-18-16(20)14-11-5-6-12(8-11)15(14)17(21)22/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124725493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).