tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H31FN2O5 — CID 66639408

IUPACtert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C25H31FN2O5/c1-24(2,3)33-23(30)28-20(14-16-10-7-8-12-18(16)26)21(32-25(28,4)5)15-19-17(22(29)31-6)11-9-13-27-19/h7-13,20-21H,14-15H2,1-6H3/t20-,21+/m1/s1
InChIKeyMVWKJRHDNZJUCD-RTWAWAEBSA-N
MW458.53 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 66639408) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID66639408
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Nametert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C25H31FN2O5/c1-24(2,3)33-23(30)28-20(14-16-10-7-8-12-18(16)26)21(32-25(28,4)5)15-19-17(22(29)31-6)11-9-13-27-19/h7-13,20-21H,14-15H2,1-6H3/t20-,21+/m1/s1
InChIKeyMVWKJRHDNZJUCD-RTWAWAEBSA-N
XLogP4.53
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-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 tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 66639408) is tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cc1ccccc1F.
What is the InChIKey of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MVWKJRHDNZJUCD-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-24(2,3)33-23(30)28-20(14-16-10-7-8-12-18(16)26)21(32-25(28,4)5)15-19-17(22(29)31-6)11-9-13-27-19/h7-13,20-21H,14-15H2,1-6H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[(2-fluorophenyl)methyl]-5-[(3-methoxycarbonyl-2-pyridinyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66639408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).