tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C20H27F2NO3 — CID 67562679

IUPACtert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H27F2NO3/c1-7-8-17-16(11-13-9-14(21)12-15(22)10-13)23(20(5,6)25-17)18(24)26-19(2,3)4/h7,9-10,12,16-17H,1,8,11H2,2-6H3/t16-,17-/m0/s1
InChIKeyQXBIPIGKVRFMPM-IRXDYDNUSA-N
MW367.44 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67562679) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID67562679
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H27F2NO3/c1-7-8-17-16(11-13-9-14(21)12-15(22)10-13)23(20(5,6)25-17)18(24)26-19(2,3)4/h7,9-10,12,16-17H,1,8,11H2,2-6H3/t16-,17-/m0/s1
InChIKeyQXBIPIGKVRFMPM-IRXDYDNUSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 67562679) is tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QXBIPIGKVRFMPM-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-7-8-17-16(11-13-9-14(21)12-15(22)10-13)23(20(5,6)25-17)18(24)26-19(2,3)4/h7,9-10,12,16-17H,1,8,11H2,2-6H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67562679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).