[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate

C13H27NO3 — CID 142746795

IUPAC[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate
SMILESCC(C)CC(CO)[C@@H](C)OC(=O)NC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)7-11(8-15)10(3)17-12(16)14-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11?/m1/s1
InChIKeyJILSDRSBGOJWHB-NFJWQWPMSA-N
MW245.36 g/mol
LogP2.55
Rot. Bonds5

About [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate

[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate (PubChem CID 142746795) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate
PubChem CID142746795
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate
SMILESCC(C)CC(CO)[C@@H](C)OC(=O)NC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)7-11(8-15)10(3)17-12(16)14-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11?/m1/s1
InChIKeyJILSDRSBGOJWHB-NFJWQWPMSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate (CID 142746795) is [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate is CC(C)CC(CO)[C@@H](C)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate?
The InChIKey is JILSDRSBGOJWHB-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H27NO3/c1-9(2)7-11(8-15)10(3)17-12(16)14-13(4,5)6/h9-11,15H,7-8H2,1-6H3,(H,14,16)/t10-,11?/m1/s1.
What are the key properties of [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate?
[(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate 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 [(2R,3R)-3-(hydroxymethyl)-5-methylhexan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142746795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).