2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C21H30N4O6 — CID 175984109

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cnn(C3CCCCO3)c1)CC2C(=O)O
InChIInChI=1S/C21H30N4O6/c1-20(2,3)31-19(29)24-12-21(13-24)11-23(10-15(21)18(27)28)17(26)14-8-22-25(9-14)16-6-4-5-7-30-16/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28)
InChIKeyVFSCATYOCTUEAF-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.98
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 175984109) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID175984109
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cnn(C3CCCCO3)c1)CC2C(=O)O
InChIInChI=1S/C21H30N4O6/c1-20(2,3)31-19(29)24-12-21(13-24)11-23(10-15(21)18(27)28)17(26)14-8-22-25(9-14)16-6-4-5-7-30-16/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28)
InChIKeyVFSCATYOCTUEAF-UHFFFAOYSA-N
XLogP1.98
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
(3aS*,7aR*)-5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70776662
(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758996
Ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 175984086
7-[1-(Oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 175984112
7-[1-(Oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175984200
[4-(Methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155863480
[4-(Methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865358
[4-(Hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 91921799
2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 175984110
3-[4-(4-Ethoxycarbonylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19471175
3-[4-(3-Ethoxycarbonylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19482858

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 175984109) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cnn(C3CCCCO3)c1)CC2C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is VFSCATYOCTUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-20(2,3)31-19(29)24-12-21(13-24)11-23(10-15(21)18(27)28)17(26)14-8-22-25(9-14)16-6-4-5-7-30-16/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 175984109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).