4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid

C10H13ClN2O3 — CID 123589448

IUPAC4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(CCl)co2)CC1
InChIInChI=1S/C10H13ClN2O3/c11-5-8-6-16-9(12-8)7-1-3-13(4-2-7)10(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyCAPDAZNVOXYWRR-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.27
Rot. Bonds2

About 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid

4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 123589448) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID123589448
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(CCl)co2)CC1
InChIInChI=1S/C10H13ClN2O3/c11-5-8-6-16-9(12-8)7-1-3-13(4-2-7)10(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyCAPDAZNVOXYWRR-UHFFFAOYSA-N
XLogP2.27
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 18700401
2-[2-(oxan-4-yl)-1,3-oxazol-4-yl]acetic acid
CID 115027242
2-propan-2-ylidenepent-3-enyl 4-(4-ethyl-1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 123453208
2-cyclobutyl-1,3-oxazole-4-carboxylic acid
CID 53399655
4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
CID 67453497
2-amino-1-[3-(4-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]ethanone
CID 141175304
1-(2-piperidin-4-yl-1,3-oxazol-4-yl)propan-2-one
CID 115082176
2-(1-tert-butylpiperidin-4-yl)-1,3-oxazole-4-carboxylic acid
CID 59035438
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
2-cyclopropyl-4-propyl-1,3-oxazole
CID 89181319
[2-(1-methylpyrrolidin-3-yl)-1,3-oxazol-4-yl]methanamine
CID 115082061

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid (CID 123589448) is 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(CCl)co2)CC1.
What is the InChIKey of 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is CAPDAZNVOXYWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-5-8-6-16-9(12-8)7-1-3-13(4-2-7)10(14)15/h6-7H,1-5H2,(H,14,15).
What are the key properties of 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 244.68 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).