tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate

C16H33NO6 — CID 10991280

IUPACtert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate
SMILESCC[C@@H](OCOCCOC)[C@H](CCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO6/c1-6-14(22-12-21-11-10-20-5)13(8-7-9-18)17-15(19)23-16(2,3)4/h13-14,18H,6-12H2,1-5H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyVHRPJKNQNWRBSD-UONOGXRCSA-N
MW335.44 g/mol
LogP2.07
Rot. Bonds12

About tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate

tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate (PubChem CID 10991280) has the molecular formula C16H33NO6 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate
PubChem CID10991280
Molecular FormulaC16H33NO6
Molecular Weight335.44 g/mol
Exact Mass335.23
IUPAC Nametert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate
SMILESCC[C@@H](OCOCCOC)[C@H](CCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO6/c1-6-14(22-12-21-11-10-20-5)13(8-7-9-18)17-15(19)23-16(2,3)4/h13-14,18H,6-12H2,1-5H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyVHRPJKNQNWRBSD-UONOGXRCSA-N
XLogP2.07
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.07
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-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate (CID 10991280) is tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate is CC[C@@H](OCOCCOC)[C@H](CCCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate?
The InChIKey is VHRPJKNQNWRBSD-UONOGXRCSA-N. The full InChI is InChI=1S/C16H33NO6/c1-6-14(22-12-21-11-10-20-5)13(8-7-9-18)17-15(19)23-16(2,3)4/h13-14,18H,6-12H2,1-5H3,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate?
tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate has a molecular weight of 335.44 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate is sourced from PubChem (CID 10991280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).