2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate

C15H26N4O3 — CID 133447734

IUPAC2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C15H26N4O3/c1-11(2)10-21-15(20)19-7-5-6-18(8-9-19)14-16-13(12(3)4)17-22-14/h11-12H,5-10H2,1-4H3
InChIKeyMKMIXXRXZFFBJG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.50
Rot. Bonds4

About 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate

2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate (PubChem CID 133447734) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate
PubChem CID133447734
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C15H26N4O3/c1-11(2)10-21-15(20)19-7-5-6-18(8-9-19)14-16-13(12(3)4)17-22-14/h11-12H,5-10H2,1-4H3
InChIKeyMKMIXXRXZFFBJG-UHFFFAOYSA-N
XLogP2.50
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate (CID 133447734) is 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCN(c2nc(C(C)C)no2)CC1.
What is the InChIKey of 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is MKMIXXRXZFFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-11(2)10-21-15(20)19-7-5-6-18(8-9-19)14-16-13(12(3)4)17-22-14/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 133447734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).