[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid

C13H16N4O3 — CID 138689155

IUPAC[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid
SMILESNC(CCNC(=O)O)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C13H16N4O3/c14-10(6-7-15-13(18)19)12-16-11(17-20-12)8-9-4-2-1-3-5-9/h1-5,10,15H,6-8,14H2,(H,18,19)
InChIKeyHVJKFAJZVSAPFZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.32
Rot. Bonds6

About [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid

[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid (PubChem CID 138689155) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid
PubChem CID138689155
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid
SMILESNC(CCNC(=O)O)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C13H16N4O3/c14-10(6-7-15-13(18)19)12-16-11(17-20-12)8-9-4-2-1-3-5-9/h1-5,10,15H,6-8,14H2,(H,18,19)
InChIKeyHVJKFAJZVSAPFZ-UHFFFAOYSA-N
XLogP1.32
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamic acid
CID 138689051
tert-butyl N-[5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 138688827
(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
CID 162529572
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 119344382
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383
(2S)-2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylsulfanylbutanamide
CID 119344376
(3-amino-4-phenylbutyl)carbamic acid
CID 68670324
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 62332403

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid?
The IUPAC name of [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid (CID 138689155) is [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid.
What is the SMILES notation for [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid?
The canonical SMILES for [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid is NC(CCNC(=O)O)c1nc(Cc2ccccc2)no1.
What is the InChIKey of [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid?
The InChIKey is HVJKFAJZVSAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-10(6-7-15-13(18)19)12-16-11(17-20-12)8-9-4-2-1-3-5-9/h1-5,10,15H,6-8,14H2,(H,18,19).
What are the key properties of [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid?
[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid has a molecular weight of 276.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid is sourced from PubChem (CID 138689155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).