tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C27H34FN5O4 — CID 140894904

IUPACtert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)NN)cc3F)c3ccccc3)CC2)C1
InChIInChI=1S/C27H34FN5O4/c1-26(2,3)37-25(36)32-17-27(18-32)11-13-31(14-12-27)24(35)33(21-7-5-4-6-8-21)16-20-10-9-19(15-22(20)28)23(34)30-29/h4-10,15H,11-14,16-18,29H2,1-3H3,(H,30,34)
InChIKeyGZVHPRCZLKFGAY-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 140894904) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID140894904
Molecular FormulaC27H34FN5O4
Molecular Weight511.60 g/mol
Exact Mass511.26
IUPAC Nametert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)NN)cc3F)c3ccccc3)CC2)C1
InChIInChI=1S/C27H34FN5O4/c1-26(2,3)37-25(36)32-17-27(18-32)11-13-31(14-12-27)24(35)33(21-7-5-4-6-8-21)16-20-10-9-19(15-22(20)28)23(34)30-29/h4-10,15H,11-14,16-18,29H2,1-3H3,(H,30,34)
InChIKeyGZVHPRCZLKFGAY-UHFFFAOYSA-N
XLogP3.89
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162264719
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
1-tert-butyl-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperidine-4-carboxamide
CID 162219998
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
N-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774
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-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 140894904) is tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)NN)cc3F)c3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is GZVHPRCZLKFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-26(2,3)37-25(36)32-17-27(18-32)11-13-31(14-12-27)24(35)33(21-7-5-4-6-8-21)16-20-10-9-19(15-22(20)28)23(34)30-29/h4-10,15H,11-14,16-18,29H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 140894904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).