tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate

C13H27NO4 — CID 142151936

IUPACtert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate
SMILESCOCCCC[C@@H](CO)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO4/c1-13(2,3)18-12(16)14(4)11(10-15)8-6-7-9-17-5/h11,15H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyBBFBUSDGFGDQJH-NSHDSACASA-N
MW261.36 g/mol
LogP2.03
Rot. Bonds7

About tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate (PubChem CID 142151936) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate
PubChem CID142151936
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate
SMILESCOCCCC[C@@H](CO)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO4/c1-13(2,3)18-12(16)14(4)11(10-15)8-6-7-9-17-5/h11,15H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyBBFBUSDGFGDQJH-NSHDSACASA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate (CID 142151936) is tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate is COCCCC[C@@H](CO)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate?
The InChIKey is BBFBUSDGFGDQJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H27NO4/c1-13(2,3)18-12(16)14(4)11(10-15)8-6-7-9-17-5/h11,15H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate has a molecular weight of 261.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 142151936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).