tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate

C12H25NO4 — CID 13420967

IUPACtert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CO
InChIInChI=1S/C12H25NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h8-10,14-15H,6-7H2,1-5H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyJEKLTFZZNJKROP-VHSXEESVSA-N
MW247.33 g/mol
LogP1.28
Rot. Bonds5

About tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate

tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate (PubChem CID 13420967) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate
PubChem CID13420967
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CO
InChIInChI=1S/C12H25NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h8-10,14-15H,6-7H2,1-5H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyJEKLTFZZNJKROP-VHSXEESVSA-N
XLogP1.28
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate (CID 13420967) is tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CO.
What is the InChIKey of tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate?
The InChIKey is JEKLTFZZNJKROP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H25NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h8-10,14-15H,6-7H2,1-5H3,(H,13,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate has a molecular weight of 247.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1,2-dihydroxy-5-methylhexan-3-yl]carbamate is sourced from PubChem (CID 13420967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).