4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid

C21H29N3O6 — CID 139342235

IUPAC4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid
SMILESCN1COCC2(CCN(C(=O)OC(C)(C)C)CC2)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H29N3O6/c1-20(2,3)30-19(28)23-11-9-21(10-12-23)13-29-14-22(4)18(27)24(21)16-7-5-15(6-8-16)17(25)26/h5-8H,9-14H2,1-4H3,(H,25,26)
InChIKeyPIYTUHUJGLKBLV-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.00
Rot. Bonds2

About 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid

4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid (PubChem CID 139342235) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid
PubChem CID139342235
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid
SMILESCN1COCC2(CCN(C(=O)OC(C)(C)C)CC2)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H29N3O6/c1-20(2,3)30-19(28)23-11-9-21(10-12-23)13-29-14-22(4)18(27)24(21)16-7-5-15(6-8-16)17(25)26/h5-8H,9-14H2,1-4H3,(H,25,26)
InChIKeyPIYTUHUJGLKBLV-UHFFFAOYSA-N
XLogP3.00
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid with MolForge

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 134249561
tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
CID 162778384
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425108
tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 88544966
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464518
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid?
The IUPAC name of 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid (CID 139342235) is 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid.
What is the SMILES notation for 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid?
The canonical SMILES for 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid is CN1COCC2(CCN(C(=O)OC(C)(C)C)CC2)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid?
The InChIKey is PIYTUHUJGLKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-20(2,3)30-19(28)23-11-9-21(10-12-23)13-29-14-22(4)18(27)24(21)16-7-5-15(6-8-16)17(25)26/h5-8H,9-14H2,1-4H3,(H,25,26).
What are the key properties of 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid?
4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid is sourced from PubChem (CID 139342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).