tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C19H33F2N3O4 — CID 96504275

IUPACtert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C19H33F2N3O4/c1-12-15(24(19(5,6)27-12)17(26)28-18(2,3)4)16(25)22-13-7-9-23(10-8-13)11-14(20)21/h12-15H,7-11H2,1-6H3,(H,22,25)/t12-,15+/m0/s1
InChIKeyTXHAPOIPEDLPPY-SWLSCSKDSA-N
MW405.49 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 96504275) has the molecular formula C19H33F2N3O4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID96504275
Molecular FormulaC19H33F2N3O4
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Nametert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C19H33F2N3O4/c1-12-15(24(19(5,6)27-12)17(26)28-18(2,3)4)16(25)22-13-7-9-23(10-8-13)11-14(20)21/h12-15H,7-11H2,1-6H3,(H,22,25)/t12-,15+/m0/s1
InChIKeyTXHAPOIPEDLPPY-SWLSCSKDSA-N
XLogP2.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4R,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772282
tert-butyl (4S,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772280
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl (4S,5R)-4-[[2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11419025
tert-butyl (1S,5R)-1-[[4-(cyclopropanecarbonylamino)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124725813
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 99815800
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96504366

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 96504275) is tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is TXHAPOIPEDLPPY-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H33F2N3O4/c1-12-15(24(19(5,6)27-12)17(26)28-18(2,3)4)16(25)22-13-7-9-23(10-8-13)11-14(20)21/h12-15H,7-11H2,1-6H3,(H,22,25)/t12-,15+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96504275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).