propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C25H35FN2O5 — CID 76684030

IUPACpropan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3COC3)c(F)c1)C2
InChIInChI=1S/C25H35FN2O5/c1-17(2)33-24(30)28-9-7-25(8-10-28)13-18(14-25)4-3-11-32-20-5-6-21(22(26)12-20)23(29)27-19-15-31-16-19/h5-6,12,17-19H,3-4,7-11,13-16H2,1-2H3,(H,27,29)
InChIKeyMBKOMQJTLMTNMJ-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.15
Rot. Bonds8

About propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 76684030) has the molecular formula C25H35FN2O5 and a molecular weight of 462.56 g/mol. Its IUPAC name is propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID76684030
Molecular FormulaC25H35FN2O5
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Namepropan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3COC3)c(F)c1)C2
InChIInChI=1S/C25H35FN2O5/c1-17(2)33-24(30)28-9-7-25(8-10-28)13-18(14-25)4-3-11-32-20-5-6-21(22(26)12-20)23(29)27-19-15-31-16-19/h5-6,12,17-19H,3-4,7-11,13-16H2,1-2H3,(H,27,29)
InChIKeyMBKOMQJTLMTNMJ-UHFFFAOYSA-N
XLogP4.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium
CID 143923615
2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
CID 71135984
2-fluoro-4-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 103603318
(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683506
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 44609017
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
CID 77106748
propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167070473
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
2-fluoro-4-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 103603316
propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71257268
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 76684030) is propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3COC3)c(F)c1)C2.
What is the InChIKey of propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is MBKOMQJTLMTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O5/c1-17(2)33-24(30)28-9-7-25(8-10-28)13-18(14-25)4-3-11-32-20-5-6-21(22(26)12-20)23(29)27-19-15-31-16-19/h5-6,12,17-19H,3-4,7-11,13-16H2,1-2H3,(H,27,29).
What are the key properties of propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 462.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 76684030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).