tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid

C108H114N8O17 — CID 158028446

IUPACtert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCNCC3)cc1.O=C(O)c1ncco1
InChIInChI=1S/C29H32N2O4.2C25H24N2O4.C25H31NO2.C4H3NO3/c1-19-17-22(27(33)35-28(2,3)4)9-10-23(19)20-5-7-21(8-6-20)24-18-29(24)11-14-31(15-12-29)26(32)25-30-13-16-34-25;2*1-16-14-19(24(29)30)6-7-20(16)17-2-4-18(5-3-17)21-15-25(21)8-11-27(12-9-25)23(28)22-26-10-13-31-22;1-17-15-20(23(27)28-24(2,3)4)9-10-21(17)18-5-7-19(8-6-18)22-16-25(22)11-13-26-14-12-25;6-4(7)3-5-1-2-8-3/h5-10,13,16-17,24H,11-12,14-15,18H2,1-4H3;2*2-7,10,13-14,21H,8-9,11-12,15H2,1H3,(H,29,30);5-10,15,22,26H,11-14,16H2,1-4H3;1-2H,(H,6,7)/t;2*21-;;/m.10../s1
InChIKeyFGWRGFTVEPDRIG-YADUDXTGSA-N
MW1796.14 g/mol
LogP21.38
Rot. Bonds16

About tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid

tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid (PubChem CID 158028446) has the molecular formula C108H114N8O17 and a molecular weight of 1796.14 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid
PubChem CID158028446
Molecular FormulaC108H114N8O17
Molecular Weight1796.14 g/mol
Exact Mass1794.83
IUPAC Nametert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCNCC3)cc1.O=C(O)c1ncco1
InChIInChI=1S/C29H32N2O4.2C25H24N2O4.C25H31NO2.C4H3NO3/c1-19-17-22(27(33)35-28(2,3)4)9-10-23(19)20-5-7-21(8-6-20)24-18-29(24)11-14-31(15-12-29)26(32)25-30-13-16-34-25;2*1-16-14-19(24(29)30)6-7-20(16)17-2-4-18(5-3-17)21-15-25(21)8-11-27(12-9-25)23(28)22-26-10-13-31-22;1-17-15-20(23(27)28-24(2,3)4)9-10-21(17)18-5-7-19(8-6-18)22-16-25(22)11-13-26-14-12-25;6-4(7)3-5-1-2-8-3/h5-10,13,16-17,24H,11-12,14-15,18H2,1-4H3;2*2-7,10,13-14,21H,8-9,11-12,15H2,1H3,(H,29,30);5-10,15,22,26H,11-14,16H2,1-4H3;1-2H,(H,6,7)/t;2*21-;;/m.10../s1
InChIKeyFGWRGFTVEPDRIG-YADUDXTGSA-N
XLogP21.38
TPSA341.58 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.14
LogP ≤ 521.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid (CID 158028446) is tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCN(C(=O)c2ncco2)CC3)cc1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1ccc(C2CC23CCNCC3)cc1.O=C(O)c1ncco1.
What is the InChIKey of tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid?
The InChIKey is FGWRGFTVEPDRIG-YADUDXTGSA-N. The full InChI is InChI=1S/C29H32N2O4.2C25H24N2O4.C25H31NO2.C4H3NO3/c1-19-17-22(27(33)35-28(2,3)4)9-10-23(19)20-5-7-21(8-6-20)24-18-29(24)11-14-31(15-12-29)26(32)25-30-13-16-34-25;2*1-16-14-19(24(29)30)6-7-20(16)17-2-4-18(5-3-17)21-15-25(21)8-11-27(12-9-25)23(28)22-26-10-13-31-22;1-17-15-20(23(27)28-24(2,3)4)9-10-21(17)18-5-7-19(8-6-18)22-16-25(22)11-13-26-14-12-25;6-4(7)3-5-1-2-8-3/h5-10,13,16-17,24H,11-12,14-15,18H2,1-4H3;2*2-7,10,13-14,21H,8-9,11-12,15H2,1H3,(H,29,30);5-10,15,22,26H,11-14,16H2,1-4H3;1-2H,(H,6,7)/t;2*21-;;/m.10../s1.
What are the key properties of tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid?
tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid has a molecular weight of 1796.14 g/mol, XLogP of 21.38, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 158028446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).