tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C21H28F3N3O4 — CID 118567525

IUPACtert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C21H28F3N3O4/c1-14-17(28)27(12-16-6-5-15(11-25-16)21(22,23)24)13-20(30-14)7-9-26(10-8-20)18(29)31-19(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyVLFKDQBGDFTPFB-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 118567525) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID118567525
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C21H28F3N3O4/c1-14-17(28)27(12-16-6-5-15(11-25-16)21(22,23)24)13-20(30-14)7-9-26(10-8-20)18(29)31-19(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyVLFKDQBGDFTPFB-UHFFFAOYSA-N
XLogP3.62
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

12-Ethyl-8-(2-pyridin-2-ylethyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118560889
2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-9-(2-phenylethyl)-4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562573
2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
8-[2-(2-Fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118567543
2-Methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567545
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-4-phenyl-9-(2-pyridin-4-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567672
2-Methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 118567525) is tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC1OC2(CCN(C(=O)OC(C)(C)C)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VLFKDQBGDFTPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-14-17(28)27(12-16-6-5-15(11-25-16)21(22,23)24)13-20(30-14)7-9-26(10-8-20)18(29)31-19(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 118567525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).