4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid

C25H27NO4 — CID 146470918

IUPAC4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)C2(O)CC2)CC3)cc1
InChIInChI=1S/C25H27NO4/c1-16-14-19(22(27)28)6-7-20(16)17-2-4-18(5-3-17)21-15-24(21)10-12-26(13-11-24)23(29)25(30)8-9-25/h2-7,14,21,30H,8-13,15H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyIQIRQDWWEQTTOC-OAQYLSRUSA-N
MW405.49 g/mol
LogP3.98
Rot. Bonds4

About 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid

4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid (PubChem CID 146470918) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid
PubChem CID146470918
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)C2(O)CC2)CC3)cc1
InChIInChI=1S/C25H27NO4/c1-16-14-19(22(27)28)6-7-20(16)17-2-4-18(5-3-17)21-15-24(21)10-12-26(13-11-24)23(29)25(30)8-9-25/h2-7,14,21,30H,8-13,15H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyIQIRQDWWEQTTOC-OAQYLSRUSA-N
XLogP3.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid (CID 146470918) is 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2CC23CCN(C(=O)C2(O)CC2)CC3)cc1.
What is the InChIKey of 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid?
The InChIKey is IQIRQDWWEQTTOC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27NO4/c1-16-14-19(22(27)28)6-7-20(16)17-2-4-18(5-3-17)21-15-24(21)10-12-26(13-11-24)23(29)25(30)8-9-25/h2-7,14,21,30H,8-13,15H2,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid?
4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 405.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 146470918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).