2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

C47H72N2O8 — CID 158984420

IUPAC2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCOC(=O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2.O=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2
InChIInChI=1S/C24H37NO4.C23H35NO4/c1-28-21(26)15-16-2-4-24(5-3-16)6-8-25(9-7-24)23(27)29-22-19-11-17-10-18(13-19)14-20(22)12-17;25-20(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/h16-20,22H,2-15H2,1H3;15-19,21H,1-14H2,(H,25,26)
InChIKeyJPJYXXCFXBBCOG-UHFFFAOYSA-N
MW793.10 g/mol
LogP9.48
Rot. Bonds6

About 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 158984420) has the molecular formula C47H72N2O8 and a molecular weight of 793.10 g/mol. Its IUPAC name is 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID158984420
Molecular FormulaC47H72N2O8
Molecular Weight793.10 g/mol
Exact Mass792.53
IUPAC Name2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCOC(=O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2.O=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2
InChIInChI=1S/C24H37NO4.C23H35NO4/c1-28-21(26)15-16-2-4-24(5-3-16)6-8-25(9-7-24)23(27)29-22-19-11-17-10-18(13-19)14-20(22)12-17;25-20(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/h16-20,22H,2-15H2,1H3;15-19,21H,1-14H2,(H,25,26)
InChIKeyJPJYXXCFXBBCOG-UHFFFAOYSA-N
XLogP9.48
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.10
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid with MolForge

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Related Compounds

2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 25066065
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685
2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 90738914
2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
CID 166273848
2-[4-(2-methylphenyl)-1-(2-tricyclo[4.3.1.13,8]undecanyloxycarbonyl)piperidin-4-yl]acetic acid
CID 91058987
2-(2-acetyl-2-azaspiro[4.4]nonan-8-yl)acetic acid
CID 166000231
methyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130662307
2-spiro[5.5]undecan-3-ylacetic acid
CID 83909560
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
2-[1-(4,4-dimethylpiperidine-1-carbonyl)piperidin-4-yl]acetic acid
CID 79605697

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 158984420) is 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is COC(=O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2.O=C(O)CC1CCC2(CC1)CCN(C(=O)OC1C3CC4CC(C3)CC1C4)CC2.
What is the InChIKey of 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is JPJYXXCFXBBCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4.C23H35NO4/c1-28-21(26)15-16-2-4-24(5-3-16)6-8-25(9-7-24)23(27)29-22-19-11-17-10-18(13-19)14-20(22)12-17;25-20(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/h16-20,22H,2-15H2,1H3;15-19,21H,1-14H2,(H,25,26).
What are the key properties of 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 793.10 g/mol, XLogP of 9.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 158984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).