tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H23NO4 — CID 134931744

IUPACtert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C=CC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h8,10-11,16H,1,9H2,2-6H3/t10-,11?/m0/s1
InChIKeyMNEJQUPVTPSNDI-VUWPPUDQSA-N
MW269.34 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134931744) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134931744
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C=CC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h8,10-11,16H,1,9H2,2-6H3/t10-,11?/m0/s1
InChIKeyMNEJQUPVTPSNDI-VUWPPUDQSA-N
XLogP2.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134931744) is tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C=CC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MNEJQUPVTPSNDI-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h8,10-11,16H,1,9H2,2-6H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134931744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).