[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid

C8H12N2O3 — CID 118484501

IUPAC[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
SMILESN#CC[C@H]1CC[C@@H](NC(=O)O)CO1
InChIInChI=1S/C8H12N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h6-7,10H,1-3,5H2,(H,11,12)/t6-,7-/m1/s1
InChIKeySQAXAKARQZOULR-RNFRBKRXSA-N
MW184.19 g/mol
LogP0.72
Rot. Bonds2

About [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid

[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid (PubChem CID 118484501) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
PubChem CID118484501
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
SMILESN#CC[C@H]1CC[C@@H](NC(=O)O)CO1
InChIInChI=1S/C8H12N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h6-7,10H,1-3,5H2,(H,11,12)/t6-,7-/m1/s1
InChIKeySQAXAKARQZOULR-RNFRBKRXSA-N
XLogP0.72
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid (CID 118484501) is [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid is N#CC[C@H]1CC[C@@H](NC(=O)O)CO1.
What is the InChIKey of [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid?
The InChIKey is SQAXAKARQZOULR-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h6-7,10H,1-3,5H2,(H,11,12)/t6-,7-/m1/s1.
What are the key properties of [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid?
[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid has a molecular weight of 184.19 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 118484501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).