tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate

C13H23NO4 — CID 134954603

IUPACtert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate
SMILESC=CC[C@@H]1COC(O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)17-8-9)14-12(16)18-13(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3,(H,14,16)/t9-,10-,11?/m0/s1
InChIKeyYRRQKHVJZQHFMX-QRHSGQBVSA-N
MW257.33 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate

tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate (PubChem CID 134954603) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate
PubChem CID134954603
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate
SMILESC=CC[C@@H]1COC(O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)17-8-9)14-12(16)18-13(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3,(H,14,16)/t9-,10-,11?/m0/s1
InChIKeyYRRQKHVJZQHFMX-QRHSGQBVSA-N
XLogP1.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate (CID 134954603) is tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate is C=CC[C@@H]1COC(O)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate?
The InChIKey is YRRQKHVJZQHFMX-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)17-8-9)14-12(16)18-13(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3,(H,14,16)/t9-,10-,11?/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate?
tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-2-hydroxy-5-prop-2-enyloxan-3-yl]carbamate is sourced from PubChem (CID 134954603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).