butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C12H19F2NO3 — CID 169181716

IUPACbutyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)N1[C@@H](C=C(F)F)COC1(C)C
InChIInChI=1S/C12H19F2NO3/c1-4-5-6-17-11(16)15-9(7-10(13)14)8-18-12(15,2)3/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyQCWOJYTZXVNKFN-VIFPVBQESA-N
MW263.28 g/mol
LogP3.14
Rot. Bonds4

About butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 169181716) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID169181716
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Namebutyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)N1[C@@H](C=C(F)F)COC1(C)C
InChIInChI=1S/C12H19F2NO3/c1-4-5-6-17-11(16)15-9(7-10(13)14)8-18-12(15,2)3/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyQCWOJYTZXVNKFN-VIFPVBQESA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 169181716) is butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)N1[C@@H](C=C(F)F)COC1(C)C.
What is the InChIKey of butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QCWOJYTZXVNKFN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-4-5-6-17-11(16)15-9(7-10(13)14)8-18-12(15,2)3/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 169181716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).