tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate

C22H28F2N2O5 — CID 67315780

IUPACtert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1CC([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28F2N2O5/c1-5-6-29-16-11-18(26(12-16)21(28)31-22(2,3)4)19-17(25-20(27)30-19)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19H,1,6,9,11-12H2,2-4H3,(H,25,27)/t16?,17-,18?,19-/m0/s1
InChIKeyJPFZEBZADQHATQ-JEVOJNTISA-N
MW438.47 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 67315780) has the molecular formula C22H28F2N2O5 and a molecular weight of 438.47 g/mol. Its IUPAC name is tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID67315780
Molecular FormulaC22H28F2N2O5
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Nametert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1CC([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28F2N2O5/c1-5-6-29-16-11-18(26(12-16)21(28)31-22(2,3)4)19-17(25-20(27)30-19)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19H,1,6,9,11-12H2,2-4H3,(H,25,27)/t16?,17-,18?,19-/m0/s1
InChIKeyJPFZEBZADQHATQ-JEVOJNTISA-N
XLogP3.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 67315780) is tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCOC1CC([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is JPFZEBZADQHATQ-JEVOJNTISA-N. The full InChI is InChI=1S/C22H28F2N2O5/c1-5-6-29-16-11-18(26(12-16)21(28)31-22(2,3)4)19-17(25-20(27)30-19)9-13-7-14(23)10-15(24)8-13/h5,7-8,10,16-19H,1,6,9,11-12H2,2-4H3,(H,25,27)/t16?,17-,18?,19-/m0/s1.
What are the key properties of tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67315780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).