tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C13H23NO4 — CID 11219083

IUPACtert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=C[C@@H]1OC(C)(C)OC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-10-9(8-16-13(5,6)17-10)14-11(15)18-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBOGRPBLERMBAPO-ZJUUUORDSA-N
MW257.33 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 11219083) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID11219083
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=C[C@@H]1OC(C)(C)OC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-10-9(8-16-13(5,6)17-10)14-11(15)18-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBOGRPBLERMBAPO-ZJUUUORDSA-N
XLogP2.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 11219083) is tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is C=C[C@@H]1OC(C)(C)OC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is BOGRPBLERMBAPO-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-10-9(8-16-13(5,6)17-10)14-11(15)18-12(2,3)4/h7,9-10H,1,8H2,2-6H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 11219083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).