tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate

C13H23NO4 — CID 59552205

IUPACtert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate
SMILESC=CC[C@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C13H23NO4/c1-6-7-11-16-8-10(9(2)17-11)14-12(15)18-13(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyLLZRHDNFPFNVRG-MXWKQRLJSA-N
MW257.33 g/mol
LogP2.22
Rot. Bonds3

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

tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate (PubChem CID 59552205) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate
PubChem CID59552205
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate
SMILESC=CC[C@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C13H23NO4/c1-6-7-11-16-8-10(9(2)17-11)14-12(15)18-13(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyLLZRHDNFPFNVRG-MXWKQRLJSA-N
XLogP2.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate (CID 59552205) is tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate is C=CC[C@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O1.
What is the InChIKey of tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is LLZRHDNFPFNVRG-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-7-11-16-8-10(9(2)17-11)14-12(15)18-13(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,14,15)/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 59552205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).