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

C13H23N5O4 — CID 66952381

IUPACtert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)[C@@H](c1nnc(NC(N)=O)o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23N5O4/c1-12(2,3)7(18(11(20)21)13(4,5)6)8-16-17-10(22-8)15-9(14)19/h7H,1-6H3,(H,20,21)(H3,14,15,17,19)/t7-/m1/s1
InChIKeyQYMIOUKNOAYGOU-SSDOTTSWSA-N
MW313.36 g/mol
LogP2.43
Rot. Bonds3

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

tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66952381) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66952381
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Nametert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)[C@@H](c1nnc(NC(N)=O)o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23N5O4/c1-12(2,3)7(18(11(20)21)13(4,5)6)8-16-17-10(22-8)15-9(14)19/h7H,1-6H3,(H,20,21)(H3,14,15,17,19)/t7-/m1/s1
InChIKeyQYMIOUKNOAYGOU-SSDOTTSWSA-N
XLogP2.43
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid (CID 66952381) is tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)[C@@H](c1nnc(NC(N)=O)o1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is QYMIOUKNOAYGOU-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-12(2,3)7(18(11(20)21)13(4,5)6)8-16-17-10(22-8)15-9(14)19/h7H,1-6H3,(H,20,21)(H3,14,15,17,19)/t7-/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 313.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66952381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).