tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate

C15H31NO6 — CID 10881783

IUPACtert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate
SMILESCC[C@H](OCOCCOC)[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO6/c1-6-13(21-11-20-10-9-19-5)12(7-8-17)16-14(18)22-15(2,3)4/h12-13,17H,6-11H2,1-5H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyYOTPZKVDUXULLQ-STQMWFEESA-N
MW321.41 g/mol
LogP1.68
Rot. Bonds11

About tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate (PubChem CID 10881783) has the molecular formula C15H31NO6 and a molecular weight of 321.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate
PubChem CID10881783
Molecular FormulaC15H31NO6
Molecular Weight321.41 g/mol
Exact Mass321.22
IUPAC Nametert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate
SMILESCC[C@H](OCOCCOC)[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO6/c1-6-13(21-11-20-10-9-19-5)12(7-8-17)16-14(18)22-15(2,3)4/h12-13,17H,6-11H2,1-5H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyYOTPZKVDUXULLQ-STQMWFEESA-N
XLogP1.68
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate (CID 10881783) is tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate is CC[C@H](OCOCCOC)[C@H](CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate?
The InChIKey is YOTPZKVDUXULLQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H31NO6/c1-6-13(21-11-20-10-9-19-5)12(7-8-17)16-14(18)22-15(2,3)4/h12-13,17H,6-11H2,1-5H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate has a molecular weight of 321.41 g/mol, XLogP of 1.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-hydroxy-4-(2-methoxyethoxymethoxy)hexan-3-yl]carbamate is sourced from PubChem (CID 10881783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).