tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate

C13H25NO4 — CID 102077687

IUPACtert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC)OCOC
InChIInChI=1S/C13H25NO4/c1-7-10(11(8-2)17-9-16-6)14-12(15)18-13(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyJVGHLOCFBGXQFB-WDEREUQCSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds7

About tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate (PubChem CID 102077687) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate
PubChem CID102077687
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC)OCOC
InChIInChI=1S/C13H25NO4/c1-7-10(11(8-2)17-9-16-6)14-12(15)18-13(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyJVGHLOCFBGXQFB-WDEREUQCSA-N
XLogP2.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate (CID 102077687) is tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate is C=C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC)OCOC.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate?
The InChIKey is JVGHLOCFBGXQFB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-10(11(8-2)17-9-16-6)14-12(15)18-13(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]carbamate is sourced from PubChem (CID 102077687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).