5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C21H31N3O5 — CID 129094098

IUPAC5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc(N2CCC3(CCN(C(=O)O)CC3C(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H31N3O5/c1-20(2,3)18-14-23(19(25)26)12-9-21(18)7-10-22(11-8-21)15-5-6-16(24(27)28)17(13-15)29-4/h5-6,13,18H,7-12,14H2,1-4H3,(H,25,26)
InChIKeyWDXGNZVVGOIIHB-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.24
Rot. Bonds3

About 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 129094098) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID129094098
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc(N2CCC3(CCN(C(=O)O)CC3C(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H31N3O5/c1-20(2,3)18-14-23(19(25)26)12-9-21(18)7-10-22(11-8-21)15-5-6-16(24(27)28)17(13-15)29-4/h5-6,13,18H,7-12,14H2,1-4H3,(H,25,26)
InChIKeyWDXGNZVVGOIIHB-UHFFFAOYSA-N
XLogP4.24
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928
9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 135305096
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 129094098) is 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is COc1cc(N2CCC3(CCN(C(=O)O)CC3C(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is WDXGNZVVGOIIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-20(2,3)18-14-23(19(25)26)12-9-21(18)7-10-22(11-8-21)15-5-6-16(24(27)28)17(13-15)29-4/h5-6,13,18H,7-12,14H2,1-4H3,(H,25,26).
What are the key properties of 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 129094098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).