tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid

C12H19N3O4 — CID 70872054

IUPACtert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2ncon2)OC1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)15(11(16)17)8-4-5-9(18-6-8)10-13-7-19-14-10/h7-9H,4-6H2,1-3H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyBUDZLDDQCBDTSO-BDAKNGLRSA-N
MW269.30 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid

tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid (PubChem CID 70872054) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid
PubChem CID70872054
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nametert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2ncon2)OC1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)15(11(16)17)8-4-5-9(18-6-8)10-13-7-19-14-10/h7-9H,4-6H2,1-3H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyBUDZLDDQCBDTSO-BDAKNGLRSA-N
XLogP2.07
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid (CID 70872054) is tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2ncon2)OC1.
What is the InChIKey of tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid?
The InChIKey is BUDZLDDQCBDTSO-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)15(11(16)17)8-4-5-9(18-6-8)10-13-7-19-14-10/h7-9H,4-6H2,1-3H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid?
tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid has a molecular weight of 269.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 70872054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).