tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid

C13H22N4O4 — CID 66952601

IUPACtert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)[C@@H](c1nnc(C(N)=O)o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O4/c1-12(2,3)7(17(11(19)20)13(4,5)6)9-15-16-10(21-9)8(14)18/h7H,1-6H3,(H2,14,18)(H,19,20)/t7-/m1/s1
InChIKeyARODCBXSNBZGPY-SSDOTTSWSA-N
MW298.34 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid

tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid (PubChem CID 66952601) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid
PubChem CID66952601
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nametert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)[C@@H](c1nnc(C(N)=O)o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O4/c1-12(2,3)7(17(11(19)20)13(4,5)6)9-15-16-10(21-9)8(14)18/h7H,1-6H3,(H2,14,18)(H,19,20)/t7-/m1/s1
InChIKeyARODCBXSNBZGPY-SSDOTTSWSA-N
XLogP2.03
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-5-((2-amino-3,3-dimethylbutanamido)methyl)-1,3,4-oxadiazole-2-carboxamide trifluoroacetate
CID 66951005
tert-butyl {(1S)-1-[5-(aminocarbonyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl}carbamate
CID 58124736
tert-butyl N-[1-[(5-carbamoyl-1,3,4-oxadiazol-2-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66948649
(s)-Tert-butyl 1-((5-carbamoyl-1,3,4-oxadiazol-2-yl)methylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamate
CID 66948658
5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 66950385
5-[[(2-Amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 66950389
[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]-tert-butylcarbamic acid
CID 66952238
[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid
CID 68408077
5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 68895662
5-[[(2-Amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 68895663
[1-[(5-Carbamoyl-1,3,4-oxadiazol-2-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68896028
tert-butyl N-[1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 70969151

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid (CID 66952601) is tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid is CC(C)(C)[C@@H](c1nnc(C(N)=O)o1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid?
The InChIKey is ARODCBXSNBZGPY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-12(2,3)7(17(11(19)20)13(4,5)6)9-15-16-10(21-9)8(14)18/h7H,1-6H3,(H2,14,18)(H,19,20)/t7-/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid?
tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid has a molecular weight of 298.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66952601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).