5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid

C19H22N2O4 — CID 166313841

IUPAC5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1C1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C19H22N2O4/c22-17(13-9-12-1-2-14(13)19(12)5-6-19)21-7-3-11(4-8-21)16-15(18(23)24)20-10-25-16/h1-2,10-14H,3-9H2,(H,23,24)/t12-,13-,14+/m1/s1
InChIKeyANRBKAGBXBXXDQ-MCIONIFRSA-N
MW342.40 g/mol
LogP2.68
Rot. Bonds3

About 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid

5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166313841) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID166313841
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1C1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C19H22N2O4/c22-17(13-9-12-1-2-14(13)19(12)5-6-19)21-7-3-11(4-8-21)16-15(18(23)24)20-10-25-16/h1-2,10-14H,3-9H2,(H,23,24)/t12-,13-,14+/m1/s1
InChIKeyANRBKAGBXBXXDQ-MCIONIFRSA-N
XLogP2.68
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 124800490
[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 46972526
[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride
CID 171667434
[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 98070980
[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 136766003
(5-cyclopropyl-1,3-oxazol-4-yl)-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72886665
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 124801518
5-[1-[(1S,4S)-bicyclo[2.2.0]hexane-2-carbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylic acid
CID 154871926
5-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 138050332
5-[1-(3-propan-2-ylfuran-2-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 138009560
(5-cyclopropyl-1,3-oxazol-4-yl)-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 72859720
[3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 110235733

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid (CID 166313841) is 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1ncoc1C1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)CC1.
What is the InChIKey of 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ANRBKAGBXBXXDQ-MCIONIFRSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-17(13-9-12-1-2-14(13)19(12)5-6-19)21-7-3-11(4-8-21)16-15(18(23)24)20-10-25-16/h1-2,10-14H,3-9H2,(H,23,24)/t12-,13-,14+/m1/s1.
What are the key properties of 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166313841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).