tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate

C21H29F3N4O5 — CID 90749188

IUPACtert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C21H29F3N4O5/c1-20(2,3)32-19(31)25-13(11-27-8-5-4-6-16(27)29)10-17(30)28-9-7-14-15(12-28)26-33-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,31)
InChIKeyZTLDAICLSAGQPW-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate

tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate (PubChem CID 90749188) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate
PubChem CID90749188
Molecular FormulaC21H29F3N4O5
Molecular Weight474.48 g/mol
Exact Mass474.21
IUPAC Nametert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C21H29F3N4O5/c1-20(2,3)32-19(31)25-13(11-27-8-5-4-6-16(27)29)10-17(30)28-9-7-14-15(12-28)26-33-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,31)
InChIKeyZTLDAICLSAGQPW-UHFFFAOYSA-N
XLogP2.87
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 66969771
tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 141305625
tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate
CID 141305646
tert-butyl N-[(2S)-4-[2-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 141305640
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
tert-butyl N-[1-(3-methyl-2-oxopyrrolidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 66969831
tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate
CID 66970146
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
CID 142948949
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
CID 69224492
tert-butyl N-[2-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]ethyl]carbamate
CID 115607353
tert-butyl 3-(methylaminomethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83866764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate (CID 90749188) is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(noc2C(F)(F)F)C1)CN1CCCCC1=O.
What is the InChIKey of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The InChIKey is ZTLDAICLSAGQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O5/c1-20(2,3)32-19(31)25-13(11-27-8-5-4-6-16(27)29)10-17(30)28-9-7-14-15(12-28)26-33-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,31).
What are the key properties of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate?
tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate has a molecular weight of 474.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamate is sourced from PubChem (CID 90749188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).