tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

C24H35NO4 — CID 71579035

IUPACtert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESC=CCN(CC=C)CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C24H35NO4/c1-6-14-25(15-7-2)16-13-20-17-21(18-22(26)29-24(3,4)5)28-23(27-20)19-11-9-8-10-12-19/h6-12,20-21,23H,1-2,13-18H2,3-5H3/t20-,21-,23-/m1/s1
InChIKeyMMFBDXLBQYNMBV-MQSCRBSSSA-N
MW401.55 g/mol
LogP4.66
Rot. Bonds10

About tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 71579035) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID71579035
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Nametert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESC=CCN(CC=C)CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C24H35NO4/c1-6-14-25(15-7-2)16-13-20-17-21(18-22(26)29-24(3,4)5)28-23(27-20)19-11-9-8-10-12-19/h6-12,20-21,23H,1-2,13-18H2,3-5H3/t20-,21-,23-/m1/s1
InChIKeyMMFBDXLBQYNMBV-MQSCRBSSSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (CID 71579035) is tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is C=CCN(CC=C)CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1.
What is the InChIKey of tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is MMFBDXLBQYNMBV-MQSCRBSSSA-N. The full InChI is InChI=1S/C24H35NO4/c1-6-14-25(15-7-2)16-13-20-17-21(18-22(26)29-24(3,4)5)28-23(27-20)19-11-9-8-10-12-19/h6-12,20-21,23H,1-2,13-18H2,3-5H3/t20-,21-,23-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 401.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 71579035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).