tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate

C12H23NO4 — CID 22846020

IUPACtert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(CCN)CCOCO1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(14)8-12(4-6-13)5-7-15-9-16-12/h4-9,13H2,1-3H3/t12-/m1/s1
InChIKeyHLYCOGOKOVOBDH-GFCCVEGCSA-N
MW245.32 g/mol
LogP1.20
Rot. Bonds4

About tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 22846020) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate
PubChem CID22846020
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(CCN)CCOCO1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(14)8-12(4-6-13)5-7-15-9-16-12/h4-9,13H2,1-3H3/t12-/m1/s1
InChIKeyHLYCOGOKOVOBDH-GFCCVEGCSA-N
XLogP1.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate (CID 22846020) is tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@@]1(CCN)CCOCO1.
What is the InChIKey of tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is HLYCOGOKOVOBDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(14)8-12(4-6-13)5-7-15-9-16-12/h4-9,13H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 245.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-4-(2-aminoethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 22846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).