tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H21F2NO3 — CID 169182684

IUPACtert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C(F)F)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO3/c1-8(10(14)15)9-7-18-13(5,6)16(9)11(17)19-12(2,3)4/h9-10H,1,7H2,2-6H3/t9-/m1/s1
InChIKeyHAKRKPKEAUONAP-SECBINFHSA-N
MW277.31 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 169182684) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID169182684
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nametert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C(F)F)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO3/c1-8(10(14)15)9-7-18-13(5,6)16(9)11(17)19-12(2,3)4/h9-10H,1,7H2,2-6H3/t9-/m1/s1
InChIKeyHAKRKPKEAUONAP-SECBINFHSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.18
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)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 169182684) is tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C(C(F)F)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HAKRKPKEAUONAP-SECBINFHSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-8(10(14)15)9-7-18-13(5,6)16(9)11(17)19-12(2,3)4/h9-10H,1,7H2,2-6H3/t9-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 169182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).