tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane

C16H29N3O7 — CID 159898040

IUPACtert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2ncon2)OC1.COC(OC)OC
InChIInChI=1S/C12H19N3O4.C4H10O3/c1-12(2,3)19-11(16)14-8-4-5-9(17-6-8)10-13-7-18-15-10;1-5-4(6-2)7-3/h7-9H,4-6H2,1-3H3,(H,14,16);4H,1-3H3/t8-,9+;/m1./s1
InChIKeyNVPDZQKQQUTFFF-RJUBDTSPSA-N
MW375.42 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane

tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane (PubChem CID 159898040) has the molecular formula C16H29N3O7 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane
PubChem CID159898040
Molecular FormulaC16H29N3O7
Molecular Weight375.42 g/mol
Exact Mass375.20
IUPAC Nametert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2ncon2)OC1.COC(OC)OC
InChIInChI=1S/C12H19N3O4.C4H10O3/c1-12(2,3)19-11(16)14-8-4-5-9(17-6-8)10-13-7-18-15-10;1-5-4(6-2)7-3/h7-9H,4-6H2,1-3H3,(H,14,16);4H,1-3H3/t8-,9+;/m1./s1
InChIKeyNVPDZQKQQUTFFF-RJUBDTSPSA-N
XLogP2.02
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane (CID 159898040) is tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2ncon2)OC1.COC(OC)OC.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane?
The InChIKey is NVPDZQKQQUTFFF-RJUBDTSPSA-N. The full InChI is InChI=1S/C12H19N3O4.C4H10O3/c1-12(2,3)19-11(16)14-8-4-5-9(17-6-8)10-13-7-18-15-10;1-5-4(6-2)7-3/h7-9H,4-6H2,1-3H3,(H,14,16);4H,1-3H3/t8-,9+;/m1./s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane?
tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane has a molecular weight of 375.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-(1,2,4-oxadiazol-3-yl)oxan-3-yl]carbamate;trimethoxymethane is sourced from PubChem (CID 159898040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).