methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate

C23H32FN3O4 — CID 91919189

IUPACmethyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H32FN3O4/c1-30-21(28)15-25-22(29)26-11-9-23(10-12-26)14-20(8-13-31-23)27(19-6-7-19)16-17-2-4-18(24)5-3-17/h2-5,19-20H,6-16H2,1H3,(H,25,29)
InChIKeyXEASPSPGFSXKGN-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate

methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate (PubChem CID 91919189) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate
PubChem CID91919189
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Namemethyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H32FN3O4/c1-30-21(28)15-25-22(29)26-11-9-23(10-12-26)14-20(8-13-31-23)27(19-6-7-19)16-17-2-4-18(24)5-3-17/h2-5,19-20H,6-16H2,1H3,(H,25,29)
InChIKeyXEASPSPGFSXKGN-UHFFFAOYSA-N
XLogP2.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate (CID 91919189) is methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate?
The InChIKey is XEASPSPGFSXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-30-21(28)15-25-22(29)26-11-9-23(10-12-26)14-20(8-13-31-23)27(19-6-7-19)16-17-2-4-18(24)5-3-17/h2-5,19-20H,6-16H2,1H3,(H,25,29).
What are the key properties of methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate?
methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate has a molecular weight of 433.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate is sourced from PubChem (CID 91919189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).