tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate

C14H28N2O5 — CID 141382029

IUPACtert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](COC)N(C[C@H](O)NCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O5/c1-7-11(9-19-5)16(8-12(17)15-10-20-6)13(18)21-14(2,3)4/h7,11-12,15,17H,1,8-10H2,2-6H3/t11-,12-/m0/s1
InChIKeyADJYPMCQDKRLLK-RYUDHWBXSA-N
MW304.39 g/mol
LogP0.94
Rot. Bonds9

About tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate

tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate (PubChem CID 141382029) has the molecular formula C14H28N2O5 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate
PubChem CID141382029
Molecular FormulaC14H28N2O5
Molecular Weight304.39 g/mol
Exact Mass304.20
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](COC)N(C[C@H](O)NCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O5/c1-7-11(9-19-5)16(8-12(17)15-10-20-6)13(18)21-14(2,3)4/h7,11-12,15,17H,1,8-10H2,2-6H3/t11-,12-/m0/s1
InChIKeyADJYPMCQDKRLLK-RYUDHWBXSA-N
XLogP0.94
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate (CID 141382029) is tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate is C=C[C@@H](COC)N(C[C@H](O)NCOC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate?
The InChIKey is ADJYPMCQDKRLLK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O5/c1-7-11(9-19-5)16(8-12(17)15-10-20-6)13(18)21-14(2,3)4/h7,11-12,15,17H,1,8-10H2,2-6H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-2-(methoxymethylamino)ethyl]-N-[(2S)-1-methoxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 141382029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).