tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate

C13H27NO3 — CID 135054683

IUPACtert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C13H27NO3/c1-9(2)7-11(10(3)8-15)14-12(16)17-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyQCYOCDLJCCHYGW-WDEREUQCSA-N
MW245.36 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate

tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate (PubChem CID 135054683) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate
PubChem CID135054683
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C13H27NO3/c1-9(2)7-11(10(3)8-15)14-12(16)17-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyQCYOCDLJCCHYGW-WDEREUQCSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-Butyl N-(6-hydroxyhexyl)carbamate
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Boc-L-leucinol
CID 7018766
N-Boc-(2S,3S)-(-)-2-Amino-3-methyl-1-pentanol
CID 14237729
tert-butyl N-((3R)-1-hydroxy-5-methylhexan-3-yl)carbamate
CID 57791089
tert-butyl [(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
CID 59007582
tert-butyl N-[(3R)-1-hydroxypentan-3-yl]carbamate
CID 93502779
N-Boc-DL-2-amino-1-pentanol
CID 13969853
tert-butyl N-(5-hydroxypentan-2-yl)carbamate
CID 545709
tert-Butyl 1-cyclobutyl-3-hydroxypropan-2-ylcarbamate
CID 11458859
tert-butyl N-(6-hydroxyhexan-2-yl)carbamate
CID 10398452

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate (CID 135054683) is tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO.
What is the InChIKey of tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate?
The InChIKey is QCYOCDLJCCHYGW-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27NO3/c1-9(2)7-11(10(3)8-15)14-12(16)17-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate?
tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate has a molecular weight of 245.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-1-hydroxy-2,5-dimethylhexan-3-yl]carbamate is sourced from PubChem (CID 135054683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).