tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C19H26FN3O3 — CID 156701343

IUPACtert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3ccc(N)c(F)c3)CC2)C1
InChIInChI=1S/C19H26FN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)6-8-22(9-7-19)16(24)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11-12,21H2,1-3H3
InChIKeyPSZXFCVLGQODJB-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 156701343) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID156701343
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Nametert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3ccc(N)c(F)c3)CC2)C1
InChIInChI=1S/C19H26FN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)6-8-22(9-7-19)16(24)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11-12,21H2,1-3H3
InChIKeyPSZXFCVLGQODJB-UHFFFAOYSA-N
XLogP2.88
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
CID 158797916
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
(4-amino-3-methoxyphenyl)-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 118286378
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 161235049
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 156701343) is tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3ccc(N)c(F)c3)CC2)C1.
What is the InChIKey of tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is PSZXFCVLGQODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)6-8-22(9-7-19)16(24)13-4-5-15(21)14(20)10-13/h4-5,10H,6-9,11-12,21H2,1-3H3.
What are the key properties of tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 156701343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).