tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate

C14H29NO4 — CID 88849006

IUPACtert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate
SMILESCCC[C@@H](O)[C@@H](CCCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-6-8-12(16)11(9-7-10-18-5)15-13(17)19-14(2,3)4/h11-12,16H,6-10H2,1-5H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyHTQMGMLIFOOJGR-VXGBXAGGSA-N
MW275.39 g/mol
LogP2.47
Rot. Bonds8

About tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate

tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate (PubChem CID 88849006) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate
PubChem CID88849006
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nametert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate
SMILESCCC[C@@H](O)[C@@H](CCCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-6-8-12(16)11(9-7-10-18-5)15-13(17)19-14(2,3)4/h11-12,16H,6-10H2,1-5H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyHTQMGMLIFOOJGR-VXGBXAGGSA-N
XLogP2.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate (CID 88849006) is tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate is CCC[C@@H](O)[C@@H](CCCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate?
The InChIKey is HTQMGMLIFOOJGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H29NO4/c1-6-8-12(16)11(9-7-10-18-5)15-13(17)19-14(2,3)4/h11-12,16H,6-10H2,1-5H3,(H,15,17)/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate?
tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate has a molecular weight of 275.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R)-5-hydroxy-1-methoxyoctan-4-yl]carbamate is sourced from PubChem (CID 88849006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).