2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

C23H35NO4 — CID 25066065

IUPAC2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2
InChIInChI=1S/C23H35NO4/c25-20(26)14-15-1-3-23(4-2-15)5-7-24(8-6-23)22(27)28-21-18-10-16-9-17(12-18)13-19(21)11-16/h15-19,21H,1-14H2,(H,25,26)
InChIKeyCXOZNJWIJMQRDG-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.69
Rot. Bonds3

About 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 25066065) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID25066065
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2
InChIInChI=1S/C23H35NO4/c25-20(26)14-15-1-3-23(4-2-15)5-7-24(8-6-23)22(27)28-21-18-10-16-9-17(12-18)13-19(21)11-16/h15-19,21H,1-14H2,(H,25,26)
InChIKeyCXOZNJWIJMQRDG-UHFFFAOYSA-N
XLogP4.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 25066065) is 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2.
What is the InChIKey of 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is CXOZNJWIJMQRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c25-20(26)14-15-1-3-23(4-2-15)5-7-24(8-6-23)22(27)28-21-18-10-16-9-17(12-18)13-19(21)11-16/h15-19,21H,1-14H2,(H,25,26).
What are the key properties of 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 389.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 25066065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).