tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate

C14H27NO4 — CID 134859662

IUPACtert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](O)CCC
InChIInChI=1S/C14H27NO4/c1-6-8-12(17)11(10-16)15(9-7-2)13(18)19-14(3,4)5/h7,11-12,16-17H,2,6,8-10H2,1,3-5H3/t11-,12+/m1/s1
InChIKeyOZQBDRAFYSHVHB-NEPJUHHUSA-N
MW273.37 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate (PubChem CID 134859662) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate
PubChem CID134859662
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](O)CCC
InChIInChI=1S/C14H27NO4/c1-6-8-12(17)11(10-16)15(9-7-2)13(18)19-14(3,4)5/h7,11-12,16-17H,2,6,8-10H2,1,3-5H3/t11-,12+/m1/s1
InChIKeyOZQBDRAFYSHVHB-NEPJUHHUSA-N
XLogP1.93
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(1R)-1-hydroxypent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10968083
tert-butyl N-[(2R,3R)-1,2-dihydroxy-5-methylhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 23628356
tert-butyl N-[(2R)-1-hydroxy-4-methylpent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 23628358
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
1,1-Dimethylethyl (4S)-4-((1S)-1-hydroxy-4-penten-1-yl)-2,2-dimethyl-3-oxazolidinecarboxylate
CID 165340966
4-(1-Hydroxypent-4-enyl)-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 67255249
tert-butyl N-[(2S)-1-hydroxybutan-2-yl]-N-prop-2-enylcarbamate
CID 163910302
tert-butyl (4S)-4-(1-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 168083566
tert-butyl N-(1-hydroxyhex-5-yn-2-yl)-N-prop-2-enylcarbamate
CID 168224515
tert-butyl N-(1-hydroxybutan-2-yl)-N-prop-2-enylcarbamate
CID 11206955
tert-butyl N-[(2R,3S)-1,3-dihydroxy-5-methylhex-5-en-2-yl]-N-prop-2-enylcarbamate
CID 23628357
tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 23628888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate (CID 134859662) is tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](O)CCC.
What is the InChIKey of tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is OZQBDRAFYSHVHB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-8-12(17)11(10-16)15(9-7-2)13(18)19-14(3,4)5/h7,11-12,16-17H,2,6,8-10H2,1,3-5H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 273.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1,3-dihydroxyhexan-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 134859662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).