tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C29H36FN3O3 — CID 90203564

IUPACtert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H36FN3O3/c1-28(2,3)36-27(35)32-17-14-29(15-18-32)13-4-16-33(29)26(34)24-12-11-23(21-7-8-21)25(31-24)19-20-5-9-22(30)10-6-20/h5-6,9-12,21H,4,7-8,13-19H2,1-3H3
InChIKeyKWGBUXVYZWFEMD-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 90203564) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID90203564
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Nametert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H36FN3O3/c1-28(2,3)36-27(35)32-17-14-29(15-18-32)13-4-16-33(29)26(34)24-12-11-23(21-7-8-21)25(31-24)19-20-5-9-22(30)10-6-20/h5-6,9-12,21H,4,7-8,13-19H2,1-3H3
InChIKeyKWGBUXVYZWFEMD-UHFFFAOYSA-N
XLogP5.69
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 90203564) is tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KWGBUXVYZWFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-28(2,3)36-27(35)32-17-14-29(15-18-32)13-4-16-33(29)26(34)24-12-11-23(21-7-8-21)25(31-24)19-20-5-9-22(30)10-6-20/h5-6,9-12,21H,4,7-8,13-19H2,1-3H3.
What are the key properties of tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 493.62 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 90203564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).