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

C13H17N3O4 — CID 124590894

IUPAC1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1noc([C@H]2CCCN(C(=O)C3(C(=O)O)CC3)C2)n1
InChIInChI=1S/C13H17N3O4/c1-8-14-10(20-15-8)9-3-2-6-16(7-9)11(17)13(4-5-13)12(18)19/h9H,2-7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyHCJWVNUCAMPLKF-VIFPVBQESA-N
MW279.30 g/mol
LogP0.95
Rot. Bonds3

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

1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 124590894) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID124590894
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1noc([C@H]2CCCN(C(=O)C3(C(=O)O)CC3)C2)n1
InChIInChI=1S/C13H17N3O4/c1-8-14-10(20-15-8)9-3-2-6-16(7-9)11(17)13(4-5-13)12(18)19/h9H,2-7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyHCJWVNUCAMPLKF-VIFPVBQESA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclopentyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 119112359
cis-(1R,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131675
trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131677
(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 94178848
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[1-[(R)-methylsulfinyl]cyclobutyl]methyl]piperidine-1-carboxamide
CID 124887441
(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[1-[(R)-methylsulfinyl]cyclobutyl]methyl]piperidine-1-carboxamide
CID 124887439
(2S)-2-amino-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 119112349
5-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56798783
(2S)-2-amino-3-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119112368
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
3-cyclohexyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 56728032

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 124590894) is 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1noc([C@H]2CCCN(C(=O)C3(C(=O)O)CC3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HCJWVNUCAMPLKF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-14-10(20-15-8)9-3-2-6-16(7-9)11(17)13(4-5-13)12(18)19/h9H,2-7H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[(3S)-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 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124590894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).