[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid

C12H12F2N4O4 — CID 155272169

IUPAC[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc(-c2ccnc(OCC(F)F)c2)no1
InChIInChI=1S/C12H12F2N4O4/c1-6(16-12(19)20)11-17-10(18-22-11)7-2-3-15-9(4-7)21-5-8(13)14/h2-4,6,8,16H,5H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyCIZLRMUMQGZYQY-LURJTMIESA-N
MW314.25 g/mol
LogP2.10
Rot. Bonds6

About [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid

[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid (PubChem CID 155272169) has the molecular formula C12H12F2N4O4 and a molecular weight of 314.25 g/mol. Its IUPAC name is [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
PubChem CID155272169
Molecular FormulaC12H12F2N4O4
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc(-c2ccnc(OCC(F)F)c2)no1
InChIInChI=1S/C12H12F2N4O4/c1-6(16-12(19)20)11-17-10(18-22-11)7-2-3-15-9(4-7)21-5-8(13)14/h2-4,6,8,16H,5H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyCIZLRMUMQGZYQY-LURJTMIESA-N
XLogP2.10
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[3-[2-(3,3-difluorocyclobutyl)oxy-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155272235
[(1S)-1-[3-[2-(methylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271752
tert-butyl N-[(1S)-1-[3-[2-(cyclopropylmethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 162768054
1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl carbamate
CID 175206382
tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 162768021
2-(dimethylamino)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 166519130
3-methyl-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 83286620
[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid
CID 155271973
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 166519106
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756
N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 166519137
N-[(1S)-1-[3-(2-cyclopropyloxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271733

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid (CID 155272169) is [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1nc(-c2ccnc(OCC(F)F)c2)no1.
What is the InChIKey of [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The InChIKey is CIZLRMUMQGZYQY-LURJTMIESA-N. The full InChI is InChI=1S/C12H12F2N4O4/c1-6(16-12(19)20)11-17-10(18-22-11)7-2-3-15-9(4-7)21-5-8(13)14/h2-4,6,8,16H,5H2,1H3,(H,19,20)/t6-/m0/s1.
What are the key properties of [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid has a molecular weight of 314.25 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 155272169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).