tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate

C22H29FN4O5 — CID 56571759

IUPACtert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C22H29FN4O5/c1-21(2,3)32-20(31)25-15-8-7-14(23)13-16(15)24-17(28)9-12-27-18(29)22(26-19(27)30)10-5-4-6-11-22/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,28)(H,25,31)(H,26,30)
InChIKeyLJMXLVIXEDVNHF-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate

tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate (PubChem CID 56571759) has the molecular formula C22H29FN4O5 and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate
PubChem CID56571759
Molecular FormulaC22H29FN4O5
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC Nametert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C22H29FN4O5/c1-21(2,3)32-20(31)25-15-8-7-14(23)13-16(15)24-17(28)9-12-27-18(29)22(26-19(27)30)10-5-4-6-11-22/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,28)(H,25,31)(H,26,30)
InChIKeyLJMXLVIXEDVNHF-UHFFFAOYSA-N
XLogP3.76
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 17480205
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 32609722
N-(2,4-dimethylphenyl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 9467842
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-methoxyphenyl)propanamide
CID 17446493
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-fluorophenyl)phenyl]propanamide
CID 46969922
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 46632417
N-(2-chloro-4-fluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 2701817
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-naphthalen-1-ylpropanamide
CID 17468537
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(4-methoxyanilino)phenyl]propanamide
CID 9117284
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822036
tert-butyl N-[2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-fluorophenyl]carbamate
CID 56571630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate (CID 56571759) is tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate?
The InChIKey is LJMXLVIXEDVNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5/c1-21(2,3)32-20(31)25-15-8-7-14(23)13-16(15)24-17(28)9-12-27-18(29)22(26-19(27)30)10-5-4-6-11-22/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,28)(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate?
tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 56571759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).