tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate

C15H27NO5 — CID 11953600

IUPACtert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CO)[C@@H](C=C)OCOC
InChIInChI=1S/C15H27NO5/c1-7-9-16(14(18)21-15(3,4)5)12(10-17)13(8-2)20-11-19-6/h7-8,12-13,17H,1-2,9-11H2,3-6H3/t12-,13+/m0/s1
InChIKeyFPURVYXLBHORMZ-QWHCGFSZSA-N
MW301.38 g/mol
LogP1.95
Rot. Bonds9

About tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate (PubChem CID 11953600) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
PubChem CID11953600
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CO)[C@@H](C=C)OCOC
InChIInChI=1S/C15H27NO5/c1-7-9-16(14(18)21-15(3,4)5)12(10-17)13(8-2)20-11-19-6/h7-8,12-13,17H,1-2,9-11H2,3-6H3/t12-,13+/m0/s1
InChIKeyFPURVYXLBHORMZ-QWHCGFSZSA-N
XLogP1.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate (CID 11953600) is tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@@H](CO)[C@@H](C=C)OCOC.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is FPURVYXLBHORMZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27NO5/c1-7-9-16(14(18)21-15(3,4)5)12(10-17)13(8-2)20-11-19-6/h7-8,12-13,17H,1-2,9-11H2,3-6H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 301.38 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11953600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).