tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate

C16H31NO4 — CID 11659448

IUPACtert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC[C@H](CO)O1
InChIInChI=1S/C16H31NO4/c1-11(2)9-13(17-15(19)21-16(3,4)5)14-8-6-7-12(10-18)20-14/h11-14,18H,6-10H2,1-5H3,(H,17,19)/t12-,13+,14+/m1/s1
InChIKeyHZPOOTLHTDWZJJ-RDBSUJKOSA-N
MW301.43 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate (PubChem CID 11659448) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate
PubChem CID11659448
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC[C@H](CO)O1
InChIInChI=1S/C16H31NO4/c1-11(2)9-13(17-15(19)21-16(3,4)5)14-8-6-7-12(10-18)20-14/h11-14,18H,6-10H2,1-5H3,(H,17,19)/t12-,13+,14+/m1/s1
InChIKeyHZPOOTLHTDWZJJ-RDBSUJKOSA-N
XLogP2.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate (CID 11659448) is tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC[C@H](CO)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate?
The InChIKey is HZPOOTLHTDWZJJ-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H31NO4/c1-11(2)9-13(17-15(19)21-16(3,4)5)14-8-6-7-12(10-18)20-14/h11-14,18H,6-10H2,1-5H3,(H,17,19)/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 11659448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).