benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C22H29F2NO4 — CID 164676527

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2CCC(F)(F)CC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29F2NO4/c1-21(2,3)19-25(20(27)28-14-16-7-5-4-6-8-16)17(18(26)29-19)13-15-9-11-22(23,24)12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1/i17D
InChIKeyUNVXUAPMVMULPX-WCWMKGLZSA-N
MW410.48 g/mol
LogP5.14
Rot. Bonds4

About benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 164676527) has the molecular formula C22H29F2NO4 and a molecular weight of 410.48 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID164676527
Molecular FormulaC22H29F2NO4
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC2CCC(F)(F)CC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29F2NO4/c1-21(2,3)19-25(20(27)28-14-16-7-5-4-6-8-16)17(18(26)29-19)13-15-9-11-22(23,24)12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1/i17D
InChIKeyUNVXUAPMVMULPX-WCWMKGLZSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 164676527) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CC2CCC(F)(F)CC2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is UNVXUAPMVMULPX-WCWMKGLZSA-N. The full InChI is InChI=1S/C22H29F2NO4/c1-21(2,3)19-25(20(27)28-14-16-7-5-4-6-8-16)17(18(26)29-19)13-15-9-11-22(23,24)12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1/i17D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 164676527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).