trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H17N3O4 — CID 125131677

IUPACtrans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1noc([C@@H]2CCCN(C(=O)[C@H]3C[C@@H]3C(=O)O)C2)n1
InChIInChI=1S/C13H17N3O4/c1-7-14-11(20-15-7)8-3-2-4-16(6-8)12(17)9-5-10(9)13(18)19/h8-10H,2-6H2,1H3,(H,18,19)/t8-,9+,10+/m1/s1
InChIKeyKUZIKSHIDMZFHG-UTLUCORTSA-N
MW279.30 g/mol
LogP0.80
Rot. Bonds3

About trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 125131677) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID125131677
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nametrans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1noc([C@@H]2CCCN(C(=O)[C@H]3C[C@@H]3C(=O)O)C2)n1
InChIInChI=1S/C13H17N3O4/c1-7-14-11(20-15-7)8-3-2-4-16(6-8)12(17)9-5-10(9)13(18)19/h8-10H,2-6H2,1H3,(H,18,19)/t8-,9+,10+/m1/s1
InChIKeyKUZIKSHIDMZFHG-UTLUCORTSA-N
XLogP0.80
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131675
1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 124590894
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94208001
(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 94178848
(1-aminocyclopentyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 119112359
(4R)-1-cyclopropyl-4-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 94526728
(2S)-2-amino-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 119112349
(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124871162
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 51120867
(2S)-2-amino-3-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119112368
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 125131677) is trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1noc([C@@H]2CCCN(C(=O)[C@H]3C[C@@H]3C(=O)O)C2)n1.
What is the InChIKey of trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KUZIKSHIDMZFHG-UTLUCORTSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-14-11(20-15-7)8-3-2-4-16(6-8)12(17)9-5-10(9)13(18)19/h8-10H,2-6H2,1H3,(H,18,19)/t8-,9+,10+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).