4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid

C15H18ClNO3 — CID 558077

IUPAC4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid
SMILESCC1(C2CCN(C(=O)O)CC2)OC1c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-15(11-6-8-17(9-7-11)14(18)19)13(20-15)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,18,19)
InChIKeyIREAJWZCQVLMOT-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.56
Rot. Bonds2

About 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid

4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid (PubChem CID 558077) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid
PubChem CID558077
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid
SMILESCC1(C2CCN(C(=O)O)CC2)OC1c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-15(11-6-8-17(9-7-11)14(18)19)13(20-15)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,18,19)
InChIKeyIREAJWZCQVLMOT-UHFFFAOYSA-N
XLogP3.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid (CID 558077) is 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid is CC1(C2CCN(C(=O)O)CC2)OC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid?
The InChIKey is IREAJWZCQVLMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-15(11-6-8-17(9-7-11)14(18)19)13(20-15)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,18,19).
What are the key properties of 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid?
4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2-methyloxiran-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 558077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).