spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid

C13H19NO3 — CID 67315934

IUPACspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid
SMILESO=C(O)C1=NOC2(CCC3CCCCC3C2)C1
InChIInChI=1S/C13H19NO3/c15-12(16)11-8-13(17-14-11)6-5-9-3-1-2-4-10(9)7-13/h9-10H,1-8H2,(H,15,16)
InChIKeyVDMGNPVFTCBVPX-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.58
Rot. Bonds1

About spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid

spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid (PubChem CID 67315934) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid.

Molecular Properties

Compound Namespiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid
PubChem CID67315934
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namespiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid
SMILESO=C(O)C1=NOC2(CCC3CCCCC3C2)C1
InChIInChI=1S/C13H19NO3/c15-12(16)11-8-13(17-14-11)6-5-9-3-1-2-4-10(9)7-13/h9-10H,1-8H2,(H,15,16)
InChIKeyVDMGNPVFTCBVPX-UHFFFAOYSA-N
XLogP2.58
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid with MolForge

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Related Compounds

8-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 57951449
8-(2-Methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67316341
8-Cyclohexyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67317763
8A-hydroxy-6-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-c]isoxazol-3(3aH)-one
CID 121227302
8-Ethyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165470055
7,9-Dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165470057
7-(Propan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165470518
7-Ethyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165470519
7-Methyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165477849
8-(Propan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165477853
3'H-spiro[bicyclo[2.2.2]octane-2,2'-[1,5]oxazole]-4'-carboxylic acid
CID 165749667
7,7,9-Trimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165832735

Frequently Asked Questions

What is the IUPAC name of spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid?
The IUPAC name of spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid (CID 67315934) is spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid.
What is the SMILES notation for spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid?
The canonical SMILES for spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid is O=C(O)C1=NOC2(CCC3CCCCC3C2)C1.
What is the InChIKey of spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid?
The InChIKey is VDMGNPVFTCBVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12(16)11-8-13(17-14-11)6-5-9-3-1-2-4-10(9)7-13/h9-10H,1-8H2,(H,15,16).
What are the key properties of spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid?
spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]-3'-carboxylic acid is sourced from PubChem (CID 67315934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).