tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C15H29NO4 — CID 162406070

IUPACtert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CCCN)OC(C)(C)O1
InChIInChI=1S/C15H29NO4/c1-14(2,3)20-13(17)10-12-9-11(7-6-8-16)18-15(4,5)19-12/h11-12H,6-10,16H2,1-5H3/t11-,12-/m1/s1
InChIKeySSHPMXWYUGTMSR-VXGBXAGGSA-N
MW287.40 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 162406070) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID162406070
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nametert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CCCN)OC(C)(C)O1
InChIInChI=1S/C15H29NO4/c1-14(2,3)20-13(17)10-12-9-11(7-6-8-16)18-15(4,5)19-12/h11-12H,6-10,16H2,1-5H3/t11-,12-/m1/s1
InChIKeySSHPMXWYUGTMSR-VXGBXAGGSA-N
XLogP2.37
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.37
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,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 162406070) is tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCCN)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is SSHPMXWYUGTMSR-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H29NO4/c1-14(2,3)20-13(17)10-12-9-11(7-6-8-16)18-15(4,5)19-12/h11-12H,6-10,16H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 287.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-6-(3-aminopropyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 162406070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).