propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C25H35FN2O4 — CID 76683917

IUPACpropan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)c(F)c1)C2
InChIInChI=1S/C25H35FN2O4/c1-17(2)32-24(30)28-11-9-25(10-12-28)15-18(16-25)4-3-13-31-20-7-8-21(22(26)14-20)23(29)27-19-5-6-19/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3,(H,27,29)
InChIKeyJDVCEFGFSHMXRU-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.91
Rot. Bonds8

About propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 76683917) has the molecular formula C25H35FN2O4 and a molecular weight of 446.56 g/mol. Its IUPAC name is propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID76683917
Molecular FormulaC25H35FN2O4
Molecular Weight446.56 g/mol
Exact Mass446.26
IUPAC Namepropan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)c(F)c1)C2
InChIInChI=1S/C25H35FN2O4/c1-17(2)32-24(30)28-11-9-25(10-12-28)15-18(16-25)4-3-13-31-20-7-8-21(22(26)14-20)23(29)27-19-5-6-19/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3,(H,27,29)
InChIKeyJDVCEFGFSHMXRU-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 76683917) is propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)c(F)c1)C2.
What is the InChIKey of propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JDVCEFGFSHMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O4/c1-17(2)32-24(30)28-11-9-25(10-12-28)15-18(16-25)4-3-13-31-20-7-8-21(22(26)14-20)23(29)27-19-5-6-19/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3,(H,27,29).
What are the key properties of propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[4-(cyclopropylcarbamoyl)-3-fluorophenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 76683917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).